2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium

C32H31N2+ — CID 59032537

About 2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium

2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium (PubChem CID 59032537) has the molecular formula C32H31N2+ and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
• PubChem CID: 59032537
• Molecular Formula: C32H31N2+
• Molecular Weight: 443.61 g/mol
• Exact Mass: 443.25
• IUPAC Name: 2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
• SMILES: C[N+]1=C(/C=C/C=C2\Nc3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C32H30N2/c1-31(2)27(33-25-19-17-21-11-6-8-13-23(21)29(25)31)15-10-16-28-32(3,4)30-24-14-9-7-12-22(24)18-20-26(30)34(28)5/h6-20H,1-5H3/p+1
• InChIKey: GRYPQNPSSKBYAW-UHFFFAOYSA-O
• XLogP: 7.84
• TPSA: 15.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.61
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
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-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The IUPAC name of 2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium (CID 59032537) is 2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium.

What is the SMILES notation for 2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The canonical SMILES for 2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium is C[N+]1=C(/C=C/C=C2\Nc3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The InChIKey is GRYPQNPSSKBYAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H30N2/c1-31(2)27(33-25-19-17-21-11-6-8-13-23(21)29(25)31)15-10-16-28-32(3,4)30-24-14-9-7-12-22(24)18-20-26(30)34(28)5/h6-20H,1-5H3/p+1.

What are the key properties of 2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium has a molecular weight of 443.61 g/mol, XLogP of 7.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 59032537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).