[14C]-Teraethylammonium bromide

ID: ALA2425619

PubChem CID: 73346202

Max Phase: Preclinical

Molecular Formula: C8H20BrN

Molecular Weight: 130.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[14CH2][N+]([14CH2]C)([14CH2]C)[14CH2]C.[Br-]

Standard InChI:  InChI=1S/C8H20N.BrH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1/i5+2,6+2,7+2,8+2;

Standard InChI Key:  HWCKGOZZJDHMNC-UVYPSEKWSA-M

Molfile:  

     RDKit          2D

 10  8  0  0  0  0  0  0  0  0999 V2000
   18.8133  -10.3786    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.1834  -10.4918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8979  -10.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6124  -10.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1834  -11.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4690  -11.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4690  -10.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4690   -9.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8959  -10.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8950  -11.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
M  CHG  2   1  -1   2   1
M  ISO  4   3  14   5  14   7  14   9  14
M  END

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: 130.25

Molecular Weight (Monoisotopic): 130.1590

AlogP: 1.88

#Rotatable Bonds: 4

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: -2.54

CX LogD: -2.54

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.51

Np Likeness Score: -0.08

References

1. Hendrickx R, Johansson JG, Lohmann C, Jenvert RM, Blomgren A, Börjesson L, Gustavsson L..  (2013)  Identification of novel substrates and structure-activity relationship of cellular uptake mediated by human organic cation transporters 1 and 2.,  56  (18): [PMID:23984907] [10.1021/jm400966v]

Source

Source(1):

• Scientific Literature