2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium

C34H37N2+ — CID 59207676

About 2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium

2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium (PubChem CID 59207676) has the molecular formula C34H37N2+ and a molecular weight of 473.68 g/mol. Its IUPAC name is 2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
• PubChem CID: 59207676
• Molecular Formula: C34H37N2+
• Molecular Weight: 473.68 g/mol
• Exact Mass: 473.30
• IUPAC Name: 2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
• SMILES: CN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C2C=CCCC2)c2ccccc21
• InChI: InChI=1S/C34H37N2/c1-33(2)30(36(5)29-23-22-24-14-9-10-17-26(24)32(29)33)20-13-21-31-34(3,25-15-7-6-8-16-25)27-18-11-12-19-28(27)35(31)4/h7,9-15,17-23,25H,6,8,16H2,1-5H3/q+1
• InChIKey: XVFDJTQBFZINJZ-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.68
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The IUPAC name of 2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium (CID 59207676) is 2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium.

What is the SMILES notation for 2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The canonical SMILES for 2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium is CN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C2C=CCCC2)c2ccccc21.

What is the InChIKey of 2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The InChIKey is XVFDJTQBFZINJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N2/c1-33(2)30(36(5)29-23-22-24-14-9-10-17-26(24)32(29)33)20-13-21-31-34(3,25-15-7-6-8-16-25)27-18-11-12-19-28(27)35(31)4/h7,9-15,17-23,25H,6,8,16H2,1-5H3/q+1.

What are the key properties of 2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium has a molecular weight of 473.68 g/mol, XLogP of 8.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 59207676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).