[14C]N1,N1,N1,N6,N6,N6-hexamethylhexane-1,6-diaminium iodide

ID: ALA3229240

Chembl Id: CHEMBL3229240

PubChem CID: 12542052

Max Phase: Preclinical

Molecular Formula: C12H30I2N2

Molecular Weight: 202.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+](C)([14CH3])CCCCCC[N+](C)(C)[14CH3].[I-].[I-]

Standard InChI:  InChI=1S/C12H30N2.2HI/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2/i1+2,4+2;;

Standard InChI Key:  LZYYNZUWBANDMX-FETKWZQESA-L

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: 202.39

Molecular Weight (Monoisotopic): 202.2398

AlogP: 1.96

#Rotatable Bonds: 7

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -6.65

CX LogD: -6.65

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.44

Np Likeness Score: 0.56

References

1. Huang CC, Korn N, Counsell RE..  (1979)  Potential organ- or tumor-imaging agents. 18. Radioiodinated diamines and bisquaternaries.,  22  (4): [PMID:430482] [10.1021/jm00190a018]

Source

Source(1):

• Scientific Literature