12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium

C50H62N3+ — CID 123993210

About 12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium

12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium (PubChem CID 123993210) has the molecular formula C50H62N3+ and a molecular weight of 705.07 g/mol. Its IUPAC name is 12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium.

Molecular Properties

• Compound Name: 12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
• PubChem CID: 123993210
• Molecular Formula: C50H62N3+
• Molecular Weight: 705.07 g/mol
• Exact Mass: 704.49
• IUPAC Name: 12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
• SMILES: CCCCc1ccc2c(c1)c1c(C3CCCCC3)c(-n3c4[n+](c5ccccc53)C(C)(CC)C(C)(CC)c3ccccc3-4)c(C3CCCCC3)cc1n2C
• InChI: InChI=1S/C50H62N3/c1-7-10-21-34-30-31-41-39(32-34)46-44(51(41)6)33-38(35-22-13-11-14-23-35)47(45(46)36-24-15-12-16-25-36)52-42-28-19-20-29-43(42)53-48(52)37-26-17-18-27-40(37)49(4,8-2)50(53,5)9-3/h17-20,26-33,35-36H,7-16,21-25H2,1-6H3/q+1
• InChIKey: LQVUNWNNPFLYOJ-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 13.74 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.07
LogP ≤ 5	13.47
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-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?

The IUPAC name of 12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium (CID 123993210) is 12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium.

What is the SMILES notation for 12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?

The canonical SMILES for 12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium is CCCCc1ccc2c(c1)c1c(C3CCCCC3)c(-n3c4[n+](c5ccccc53)C(C)(CC)C(C)(CC)c3ccccc3-4)c(C3CCCCC3)cc1n2C.

What is the InChIKey of 12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?

The InChIKey is LQVUNWNNPFLYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N3/c1-7-10-21-34-30-31-41-39(32-34)46-44(51(41)6)33-38(35-22-13-11-14-23-35)47(45(46)36-24-15-12-16-25-36)52-42-28-19-20-29-43(42)53-48(52)37-26-17-18-27-40(37)49(4,8-2)50(53,5)9-3/h17-20,26-33,35-36H,7-16,21-25H2,1-6H3/q+1.

What are the key properties of 12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?

12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium has a molecular weight of 705.07 g/mol, XLogP of 13.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium is sourced from PubChem (CID 123993210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).