Tetrapropylammonium

ID: ALA2074857

Cas Number: 13010-31-6

PubChem CID: 9559

Max Phase: Preclinical

Molecular Formula: C12H28N+

Molecular Weight: 186.36

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1

Standard InChI Key:  OSBSFAARYOCBHB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.0000    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
  4  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
M  CHG  1   4   1
M  END

Alternative Forms

1. Parent:

   

   ALA2074857

   TETRAPROPYLAMMONIUM

2. Alternative Forms:

   

   ALA2074857

   Tetrapropylammonium bromide

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: 186.36

Molecular Weight (Monoisotopic): 186.2216

AlogP: 3.44

#Rotatable Bonds: 8

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.45

CX LogD: -0.45

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.51

Np Likeness Score: 0.16

References

1. Bednarczyk D, Ekins S, Wikel JH, Wright SH..  (2003)  Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1.,  63  (1): [PMID:12606755] [10.1124/mol.63.3.489]

2. Arndt P, Volk C, Gorboulev V, Budiman T, Popp C, Ulzheimer-Teuber I, Akhoundova A, Koppatz S, Bamberg E, Nagel G, Koepsell H..  (2001)  Interaction of cations, anions, and weak base quinine with rat renal cation transporter rOCT2 compared with rOCT1.,  281  (1): [PMID:11502595] [10.1152/ajprenal.2001.281.3.f454]

3. Dresser MJ, Xiao G, Leabman MK, Gray AT, Giacomini KM..  (2002)  Interactions of n-tetraalkylammonium compounds and biguanides with a human renal organic cation transporter (hOCT2).,  19  (1): [PMID:12240953] [10.1023/a:1019870831174]

4. Urakami Y, Okuda M, Masuda S, Akazawa M, Saito H, Inui K..  (2001)  Distinct characteristics of organic cation transporters, OCT1 and OCT2, in the basolateral membrane of renal tubules.,  18  (1): [PMID:11758759] [10.1023/a:1013070128668]

5. 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]

6. Dresser MJ, Gray AT, Giacomini KM..  (2000)  Kinetic and selectivity differences between rodent, rabbit, and human organic cation transporters (OCT1).,  292  (1): [PMID:10688634]

Source

Source(1):

• TP-search Transporter Database