5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium

C37H49N2+ — CID 91806819

About 5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium

5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium (PubChem CID 91806819) has the molecular formula C37H49N2+ and a molecular weight of 521.81 g/mol. Its IUPAC name is 5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium.

Molecular Properties

• Compound Name: 5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
• PubChem CID: 91806819
• Molecular Formula: C37H49N2+
• Molecular Weight: 521.81 g/mol
• Exact Mass: 521.39
• IUPAC Name: 5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
• SMILES: CCCCCC(C)C1=C(n2c3[n+](c4ccccc42)C(C)(CC)C(C)(CC)c2ccccc2-3)C(C)(C)C=CC=C1
• InChI: InChI=1S/C37H49N2/c1-9-12-13-20-27(4)28-21-18-19-26-35(5,6)33(28)38-31-24-16-17-25-32(31)39-34(38)29-22-14-15-23-30(29)36(7,10-2)37(39,8)11-3/h14-19,21-27H,9-13,20H2,1-8H3/q+1
• InChIKey: XUKZLBOTIAWVAZ-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.81
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?

The IUPAC name of 5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium (CID 91806819) is 5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium.

What is the SMILES notation for 5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?

The canonical SMILES for 5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium is CCCCCC(C)C1=C(n2c3[n+](c4ccccc42)C(C)(CC)C(C)(CC)c2ccccc2-3)C(C)(C)C=CC=C1.

What is the InChIKey of 5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?

The InChIKey is XUKZLBOTIAWVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N2/c1-9-12-13-20-27(4)28-21-18-19-26-35(5,6)33(28)38-31-24-16-17-25-32(31)39-34(38)29-22-14-15-23-30(29)36(7,10-2)37(39,8)11-3/h14-19,21-27H,9-13,20H2,1-8H3/q+1.

What are the key properties of 5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium?

5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium has a molecular weight of 521.81 g/mol, XLogP of 9.98, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium is sourced from PubChem (CID 91806819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).