1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium

C31H33N2+ — CID 74062066

About 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium

1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium (PubChem CID 74062066) has the molecular formula C31H33N2+ and a molecular weight of 433.62 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium
• PubChem CID: 74062066
• Molecular Formula: C31H33N2+
• Molecular Weight: 433.62 g/mol
• Exact Mass: 433.26
• IUPAC Name: 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium
• SMILES: CN1C(=CC=CC=CC2=[N+](C)c3c(ccc4ccccc34)C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C31H33N2/c1-30(2)24-16-12-13-17-26(24)32(5)27(30)18-8-7-9-19-28-31(3,4)25-21-20-22-14-10-11-15-23(22)29(25)33(28)6/h7-21H,1-6H3/q+1
• InChIKey: WBVDJPVLOUTENW-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.62
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium?

The IUPAC name of 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium (CID 74062066) is 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium.

What is the SMILES notation for 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium?

The canonical SMILES for 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium is CN1C(=CC=CC=CC2=[N+](C)c3c(ccc4ccccc34)C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium?

The InChIKey is WBVDJPVLOUTENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N2/c1-30(2)24-16-12-13-17-26(24)32(5)27(30)18-8-7-9-19-28-31(3,4)25-21-20-22-14-10-11-15-23(22)29(25)33(28)6/h7-21H,1-6H3/q+1.

What are the key properties of 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium?

1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium has a molecular weight of 433.62 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium is sourced from PubChem (CID 74062066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).