8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium

C32H28N3O+ — CID 123221207

IUPAC8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium
SMILESCCC[n+]1cccc2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc(OC)c21
InChIInChI=1S/C32H28N3O/c1-3-21-34-22-9-12-27-26(19-20-30(36-2)31(27)34)23-15-17-24(18-16-23)32-33-28-13-7-8-14-29(28)35(32)25-10-5-4-6-11-25/h4-20,22H,3,21H2,1-2H3/q+1
InChIKeyDVBNBHOILZPWPG-UHFFFAOYSA-N
MW470.60 g/mol
LogP7.22
Rot. Bonds6

About 8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium

8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium (PubChem CID 123221207) has the molecular formula C32H28N3O+ and a molecular weight of 470.60 g/mol. Its IUPAC name is 8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium.

Molecular Properties

Compound Name8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium
PubChem CID123221207
Molecular FormulaC32H28N3O+
Molecular Weight470.60 g/mol
Exact Mass470.22
IUPAC Name8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium
SMILESCCC[n+]1cccc2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc(OC)c21
InChIInChI=1S/C32H28N3O/c1-3-21-34-22-9-12-27-26(19-20-30(36-2)31(27)34)23-15-17-24(18-16-23)32-33-28-13-7-8-14-29(28)35(32)25-10-5-4-6-11-25/h4-20,22H,3,21H2,1-2H3/q+1
InChIKeyDVBNBHOILZPWPG-UHFFFAOYSA-N
XLogP7.22
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethyl-7-(4-methoxy-2,5-dimethylphenyl)-3-pentan-2-ylimidazo[4,5-b]pyridine
CID 44458897
2-Ethyl-7-(4-methoxy-2-methylphenyl)-3-pentan-2-ylimidazo[4,5-b]pyridine
CID 44458969
N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-5-methoxy-6-phenylpyridin-2-amine
CID 73355620
1,8-Bis(2-fluoro-3-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline
CID 127038170
6-Methoxy-3,4-dimethyl-1,8-dipyridin-3-ylimidazo[1,5-a]quinoxaline
CID 127038509
8-(6-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-1-pyridin-4-ylimidazo[1,5-a]quinoxaline
CID 127038511
8-(6-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-1-pyridin-3-ylimidazo[1,5-a]quinoxaline
CID 127038512
1-(6-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-8-pyridin-4-ylimidazo[1,5-a]quinoxaline
CID 127038513
1-(6-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-8-pyridin-3-ylimidazo[1,5-a]quinoxaline
CID 127038868
1-(2-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-8-pyridin-3-ylimidazo[1,5-a]quinoxaline
CID 127038869
1-(2-Fluoro-4-pyridinyl)-6-methoxy-3,4-dimethyl-8-pyridin-3-ylimidazo[1,5-a]quinoxaline
CID 127040517
8-(1H-benzimidazol-2-ylmethoxy)quinoline
CID 2231560

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium?
The IUPAC name of 8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium (CID 123221207) is 8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium.
What is the SMILES notation for 8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium?
The canonical SMILES for 8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium is CCC[n+]1cccc2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc(OC)c21.
What is the InChIKey of 8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium?
The InChIKey is DVBNBHOILZPWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N3O/c1-3-21-34-22-9-12-27-26(19-20-30(36-2)31(27)34)23-15-17-24(18-16-23)32-33-28-13-7-8-14-29(28)35(32)25-10-5-4-6-11-25/h4-20,22H,3,21H2,1-2H3/q+1.
What are the key properties of 8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium?
8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium has a molecular weight of 470.60 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium is sourced from PubChem (CID 123221207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).