8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium

C38H28N3O+ — CID 123494851

IUPAC8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium
SMILESCOc1ccc(-c2cccc3cc4c(-c5nc6ccccc6n5-c5ccccc5)cccc4cc23)c2ccc[n+](C)c12
InChIInChI=1S/C38H28N3O/c1-40-22-10-17-30-29(20-21-36(42-2)37(30)40)28-15-8-11-25-24-33-26(23-32(25)28)12-9-16-31(33)38-39-34-18-6-7-19-35(34)41(38)27-13-4-3-5-14-27/h3-24H,1-2H3/q+1
InChIKeyKHDYKEKOKVTVQN-UHFFFAOYSA-N
MW542.66 g/mol
LogP8.65
Rot. Bonds4

About 8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium

8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium (PubChem CID 123494851) has the molecular formula C38H28N3O+ and a molecular weight of 542.66 g/mol. Its IUPAC name is 8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium.

Molecular Properties

Compound Name8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium
PubChem CID123494851
Molecular FormulaC38H28N3O+
Molecular Weight542.66 g/mol
Exact Mass542.22
IUPAC Name8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium
SMILESCOc1ccc(-c2cccc3cc4c(-c5nc6ccccc6n5-c5ccccc5)cccc4cc23)c2ccc[n+](C)c12
InChIInChI=1S/C38H28N3O/c1-40-22-10-17-30-29(20-21-36(42-2)37(30)40)28-15-8-11-25-24-33-26(23-32(25)28)12-9-16-31(33)38-39-34-18-6-7-19-35(34)41(38)27-13-4-3-5-14-27/h3-24H,1-2H3/q+1
InChIKeyKHDYKEKOKVTVQN-UHFFFAOYSA-N
XLogP8.65
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-Ethyl-7-(4-methoxy-2,5-dimethylphenyl)-3-pentan-2-ylimidazo[4,5-b]pyridine
CID 44458897
6-Methoxy-3,4-dimethyl-1,8-dipyridin-3-ylimidazo[1,5-a]quinoxaline
CID 127038509
8-(1H-benzimidazol-2-ylmethoxy)quinoline
CID 2231560
2-(4-isopropylphenyl)-7-methoxy-1-(2-methoxyethyl)-5-((2-methoxypyridin-3-yl)methyl)-4-(trifluoromethyl)-1H-benzo[d]imidazole
CID 24753709
1-(4-Fluorophenyl)-8-(4-methoxyphenyl)-2-methylimidazo[4,5-c]quinoline
CID 168295901
5-(1H-benzimidazol-1-ylmethyl)-8-quinolinol
CID 878890
3-(2-Methoxyphenyl)-2-phenyl-4,5-dihydroimidazo[1,2-a]quinolin-10-ium bromide
CID 16196147
3,5-Bis[(4-methoxyphenyl)methyl]-2-phenyl-imidazo[4,5-c]quinolin-5-ium
CID 53257973
7-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]pyrazino[1,2-a]benzimidazole
CID 76314258
1-Methyl-3-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline
CID 118707961
(6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
CID 155513668
1-[(6aR,11bR)-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]-3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propan-1-one bromide
CID 155514976

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium?
The IUPAC name of 8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium (CID 123494851) is 8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium.
What is the SMILES notation for 8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium?
The canonical SMILES for 8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium is COc1ccc(-c2cccc3cc4c(-c5nc6ccccc6n5-c5ccccc5)cccc4cc23)c2ccc[n+](C)c12.
What is the InChIKey of 8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium?
The InChIKey is KHDYKEKOKVTVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N3O/c1-40-22-10-17-30-29(20-21-36(42-2)37(30)40)28-15-8-11-25-24-33-26(23-32(25)28)12-9-16-31(33)38-39-34-18-6-7-19-35(34)41(38)27-13-4-3-5-14-27/h3-24H,1-2H3/q+1.
What are the key properties of 8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium?
8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium has a molecular weight of 542.66 g/mol, XLogP of 8.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium is sourced from PubChem (CID 123494851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).