Tetrahexylammonium

ID: ALA2074837

Cas Number: 20256-54-6

PubChem CID: 75057

Max Phase: Preclinical

Molecular Formula: C24H52N+

Molecular Weight: 354.69

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Tetrahexylammonium | Tetrahexylammonium|tetrahexylazanium|Tetrahexyl Ammonnium|n,n,n-trihexylhexan-1-aminium|20256-54-6|tetrahexylazanium bromide|TAA6|SCHEMBL123798|CHEMBL2074837|DTXSID90863368|1-Hexanaminium, N,N,N-trihexyl-|BDBM50485613|Q27467498

Canonical SMILES:  CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC

Standard InChI:  InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1

Standard InChI Key:  DTIFFPXSSXFQCJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.6020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  CHG  1   7   1
M  END

Alternative Forms

1. Parent:

   

   ALA2074837

   TETRAHEXYLAMMONIUM

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 354.69

Molecular Weight (Monoisotopic): 354.4094

AlogP: 8.12

#Rotatable Bonds: 20

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.15

Np Likeness Score: 0.19

References

1. Wu X, Huang W, Prasad PD, Seth P, Rajan DP, Leibach FH, Chen J, Conway SJ, Ganapathy V..  (1999)  Functional characteristics and tissue distribution pattern of organic cation transporter 2 (OCTN2), an organic cation/carnitine transporter.,  290  (1): [PMID:10454528]

2. Zhang L, Gorset W, Dresser MJ, Giacomini KM..  (1999)  The interaction of n-tetraalkylammonium compounds with a human organic cation transporter, hOCT1.,  288  (1): [PMID:10027858]

Source

Source(1):

• TP-search Transporter Database