8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium

C37H32N3O+ — CID 123909877

IUPAC8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium
SMILESCCCCOc1c(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)c3ccccc23)ccc2ccc[n+](C)c12
InChIInChI=1S/C37H32N3O/c1-3-4-25-41-36-31(21-20-26-13-12-24-39(2)35(26)36)30-22-23-32(29-17-9-8-16-28(29)30)37-38-33-18-10-11-19-34(33)40(37)27-14-6-5-7-15-27/h5-24H,3-4,25H2,1-2H3/q+1
InChIKeyBBAUZCKJQAORLF-UHFFFAOYSA-N
MW534.68 g/mol
LogP8.67
Rot. Bonds7

About 8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium

8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium (PubChem CID 123909877) has the molecular formula C37H32N3O+ and a molecular weight of 534.68 g/mol. Its IUPAC name is 8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium.

Molecular Properties

Compound Name8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium
PubChem CID123909877
Molecular FormulaC37H32N3O+
Molecular Weight534.68 g/mol
Exact Mass534.25
IUPAC Name8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium
SMILESCCCCOc1c(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)c3ccccc23)ccc2ccc[n+](C)c12
InChIInChI=1S/C37H32N3O/c1-3-4-25-41-36-31(21-20-26-13-12-24-39(2)35(26)36)30-22-23-32(29-17-9-8-16-28(29)30)37-38-33-18-10-11-19-34(33)40(37)27-14-6-5-7-15-27/h5-24H,3-4,25H2,1-2H3/q+1
InChIKeyBBAUZCKJQAORLF-UHFFFAOYSA-N
XLogP8.67
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-[4-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzimidazole
CID 129257071
7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-8-ol
CID 136502697
2-[4-(1-methylnaphthalen-2-yl)phenyl]-1-phenylbenzimidazole
CID 135245229
2-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)naphthalen-1-yl]-1-phenylbenzimidazole
CID 167412753
5-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-8-ol
CID 136502698
1-phenyl-2-[3-(1-phenylnaphthalen-2-yl)naphthalen-2-yl]benzimidazole
CID 142488113
1-phenyl-2-(1-phenylbenzimidazol-2-yl)benzimidazole
CID 44622931
6-[5-(1-phenylbenzimidazol-2-yl)quinolin-8-yl]benzo[k]phenanthridine
CID 122665500
2-benzo[c]phenanthren-2-yl-1-phenylbenzimidazole
CID 58526346
1-phenyl-2-propoxybenzimidazole
CID 67816622
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]-1-phenylbenzimidazole
CID 167411559
2-(10-naphthalen-1-ylanthracen-9-yl)-1-phenylbenzimidazole
CID 170236367

Frequently Asked Questions

What is the IUPAC name of 8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium?
The IUPAC name of 8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium (CID 123909877) is 8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium.
What is the SMILES notation for 8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium?
The canonical SMILES for 8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium is CCCCOc1c(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)c3ccccc23)ccc2ccc[n+](C)c12.
What is the InChIKey of 8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium?
The InChIKey is BBAUZCKJQAORLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N3O/c1-3-4-25-41-36-31(21-20-26-13-12-24-39(2)35(26)36)30-22-23-32(29-17-9-8-16-28(29)30)37-38-33-18-10-11-19-34(33)40(37)27-14-6-5-7-15-27/h5-24H,3-4,25H2,1-2H3/q+1.
What are the key properties of 8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium?
8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium has a molecular weight of 534.68 g/mol, XLogP of 8.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-1-methyl-7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium is sourced from PubChem (CID 123909877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).