1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole

C45H55N2+ — CID 76611620

About 1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole

1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole (PubChem CID 76611620) has the molecular formula C45H55N2+ and a molecular weight of 623.95 g/mol. Its IUPAC name is 1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole.

Molecular Properties

• Compound Name: 1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole
• PubChem CID: 76611620
• Molecular Formula: C45H55N2+
• Molecular Weight: 623.95 g/mol
• Exact Mass: 623.44
• IUPAC Name: 1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole
• SMILES: CC(C)CC[N+]1=C(C=C2N(CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C45H55N2/c1-33(2)28-30-47-39-25-14-13-24-38(39)44(3,4)41(47)31-42-45(5,32-35-20-7-6-8-21-35)43-37-23-12-11-22-36(37)26-27-40(43)46(42)29-16-15-19-34-17-9-10-18-34/h6-8,11-14,20-27,31,33-34H,9-10,15-19,28-30,32H2,1-5H3/q+1
• InChIKey: PSQDZJDWRWPYBF-UHFFFAOYSA-N
• XLogP: 11.53
• 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	623.95
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'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 1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole?

The IUPAC name of 1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole (CID 76611620) is 1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole.

What is the SMILES notation for 1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole?

The canonical SMILES for 1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole is CC(C)CC[N+]1=C(C=C2N(CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(C)c2ccccc21.

What is the InChIKey of 1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole?

The InChIKey is PSQDZJDWRWPYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N2/c1-33(2)28-30-47-39-25-14-13-24-38(39)44(3,4)41(47)31-42-45(5,32-35-20-7-6-8-21-35)43-37-23-12-11-22-36(37)26-27-40(43)46(42)29-16-15-19-34-17-9-10-18-34/h6-8,11-14,20-27,31,33-34H,9-10,15-19,28-30,32H2,1-5H3/q+1.

What are the key properties of 1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole?

1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole has a molecular weight of 623.95 g/mol, XLogP of 11.53, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole is sourced from PubChem (CID 76611620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).