2-[125I]Iodo-N,N,N,N'N'N'-hexamethyl-p-xylyIenediammonium diiodide

ID: ALA3229238

Chembl Id: CHEMBL3229238

PubChem CID: 12542050

Max Phase: Preclinical

Molecular Formula: C14H25I3N2

Molecular Weight: 348.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+](C)(C)Cc1ccc(C[N+](C)(C)C)c([125I])c1.[I-].[I-]

Standard InChI:  InChI=1S/C14H25IN2.2HI/c1-16(2,3)10-12-7-8-13(14(15)9-12)11-17(4,5)6;;/h7-9H,10-11H2,1-6H3;2*1H/q+2;;/p-2/i15-2;;

Standard InChI Key:  NMCJPZOSTYITNL-BZPOMOICSA-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: 348.27

Molecular Weight (Monoisotopic): 348.1051

AlogP: 2.70

#Rotatable Bonds: 4

Polar Surface Area: 0.00

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -5.54

CX LogD: -5.54

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.58

Np Likeness Score: 0.14

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