5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium

C38H48N3+ — CID 123195981

About 5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium

5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium (PubChem CID 123195981) has the molecular formula C38H48N3+ and a molecular weight of 546.82 g/mol. Its IUPAC name is 5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium.

Molecular Properties

• Compound Name: 5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium
• PubChem CID: 123195981
• Molecular Formula: C38H48N3+
• Molecular Weight: 546.82 g/mol
• Exact Mass: 546.38
• IUPAC Name: 5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium
• SMILES: CCC1(C)c2ccccc2-c2n(-c3c(CC(C)C)cc4c5ccccc5n(C)c4c3CC(C)C)cc[n+]2C1(C)CC
• InChI: InChI=1S/C38H48N3/c1-10-37(7)32-18-14-12-17-29(32)36-40(20-21-41(36)38(37,8)11-2)34-27(22-25(3)4)24-30-28-16-13-15-19-33(28)39(9)35(30)31(34)23-26(5)6/h12-21,24-26H,10-11,22-23H2,1-9H3/q+1
• InChIKey: BFPXQDCVZOUQDC-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 13.74 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.82
LogP ≤ 5	9.28
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 5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium?

The IUPAC name of 5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium (CID 123195981) is 5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium.

What is the SMILES notation for 5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium?

The canonical SMILES for 5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium is CCC1(C)c2ccccc2-c2n(-c3c(CC(C)C)cc4c5ccccc5n(C)c4c3CC(C)C)cc[n+]2C1(C)CC.

What is the InChIKey of 5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium?

The InChIKey is BFPXQDCVZOUQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N3/c1-10-37(7)32-18-14-12-17-29(32)36-40(20-21-41(36)38(37,8)11-2)34-27(22-25(3)4)24-30-28-16-13-15-19-33(28)39(9)35(30)31(34)23-26(5)6/h12-21,24-26H,10-11,22-23H2,1-9H3/q+1.

What are the key properties of 5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium?

5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium has a molecular weight of 546.82 g/mol, XLogP of 9.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 123195981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).