2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole

C45H59N2+ — CID 123828968

About 2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole

2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole (PubChem CID 123828968) has the molecular formula C45H59N2+ and a molecular weight of 627.98 g/mol. Its IUPAC name is 2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole.

Molecular Properties

• Compound Name: 2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole
• PubChem CID: 123828968
• Molecular Formula: C45H59N2+
• Molecular Weight: 627.98 g/mol
• Exact Mass: 627.47
• IUPAC Name: 2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole
• SMILES: CCC1(CC)C(=CC=CC2=[N+](CCC3CCCC3)c3ccccc3C2(C)C)N(CCCC2CCCC2C)c2ccc3ccccc3c21
• InChI: InChI=1S/C45H59N2/c1-6-45(7-2)42(27-15-26-41-44(4,5)38-24-12-13-25-39(38)47(41)32-30-34-18-8-9-19-34)46(31-16-22-35-21-14-17-33(35)3)40-29-28-36-20-10-11-23-37(36)43(40)45/h10-13,15,20,23-29,33-35H,6-9,14,16-19,21-22,30-32H2,1-5H3/q+1
• InChIKey: XJVHQANTUCXRKV-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.98
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole?

The IUPAC name of 2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole (CID 123828968) is 2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole.

What is the SMILES notation for 2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole?

The canonical SMILES for 2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole is CCC1(CC)C(=CC=CC2=[N+](CCC3CCCC3)c3ccccc3C2(C)C)N(CCCC2CCCC2C)c2ccc3ccccc3c21.

What is the InChIKey of 2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole?

The InChIKey is XJVHQANTUCXRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N2/c1-6-45(7-2)42(27-15-26-41-44(4,5)38-24-12-13-25-39(38)47(41)32-30-34-18-8-9-19-34)46(31-16-22-35-21-14-17-33(35)3)40-29-28-36-20-10-11-23-37(36)43(40)45/h10-13,15,20,23-29,33-35H,6-9,14,16-19,21-22,30-32H2,1-5H3/q+1.

What are the key properties of 2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole?

2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole has a molecular weight of 627.98 g/mol, XLogP of 12.03, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole is sourced from PubChem (CID 123828968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).