12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium

C46H58N3+ — CID 123815500

About 12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium

12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium (PubChem CID 123815500) has the molecular formula C46H58N3+ and a molecular weight of 652.99 g/mol. Its IUPAC name is 12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium.

Molecular Properties

• Compound Name: 12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
• PubChem CID: 123815500
• Molecular Formula: C46H58N3+
• Molecular Weight: 652.99 g/mol
• Exact Mass: 652.46
• IUPAC Name: 12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
• SMILES: CCCCc1ccc2c3c(CC(C)C)cc(CC(C)C)c(-n4c5[n+](c6ccccc64)C(C)(CC)C(C)(CC)c4ccccc4-5)c3n(C)c2c1
• InChI: InChI=1S/C46H58N3/c1-11-14-19-32-24-25-36-40(28-32)47(10)43-41(36)33(26-30(4)5)29-34(27-31(6)7)42(43)48-38-22-17-18-23-39(38)49-44(48)35-20-15-16-21-37(35)45(8,12-2)46(49,9)13-3/h15-18,20-25,28-31H,11-14,19,26-27H2,1-10H3/q+1
• InChIKey: ZRZQCOROZWQIMJ-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 13.74 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.99
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?

The IUPAC name of 12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium (CID 123815500) is 12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium.

What is the SMILES notation for 12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?

The canonical SMILES for 12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium is CCCCc1ccc2c3c(CC(C)C)cc(CC(C)C)c(-n4c5[n+](c6ccccc64)C(C)(CC)C(C)(CC)c4ccccc4-5)c3n(C)c2c1.

What is the InChIKey of 12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?

The InChIKey is ZRZQCOROZWQIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N3/c1-11-14-19-32-24-25-36-40(28-32)47(10)43-41(36)33(26-30(4)5)29-34(27-31(6)7)42(43)48-38-22-17-18-23-39(38)49-44(48)35-20-15-16-21-37(35)45(8,12-2)46(49,9)13-3/h15-18,20-25,28-31H,11-14,19,26-27H2,1-10H3/q+1.

What are the key properties of 12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?

12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium has a molecular weight of 652.99 g/mol, XLogP of 11.78, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium is sourced from PubChem (CID 123815500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).