1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole

C34H43N2+ — CID 123598650

About 1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole

1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole (PubChem CID 123598650) has the molecular formula C34H43N2+ and a molecular weight of 479.73 g/mol. Its IUPAC name is 1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole.

Molecular Properties

• Compound Name: 1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
• PubChem CID: 123598650
• Molecular Formula: C34H43N2+
• Molecular Weight: 479.73 g/mol
• Exact Mass: 479.34
• IUPAC Name: 1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
• SMILES: CCCCN1C(=CC=CC=CC=CC2=[N+](C)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C34H43N2/c1-9-10-22-36-30-21-19-26(3)24-28(30)34(6,7)32(36)17-15-13-11-12-14-16-31-33(4,5)27-23-25(2)18-20-29(27)35(31)8/h11-21,23-24H,9-10,22H2,1-8H3/q+1
• InChIKey: VALWNGBLNQVIFO-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.73
LogP ≤ 5	8.46
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-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole?

The IUPAC name of 1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole (CID 123598650) is 1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole.

What is the SMILES notation for 1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole?

The canonical SMILES for 1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole is CCCCN1C(=CC=CC=CC=CC2=[N+](C)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole?

The InChIKey is VALWNGBLNQVIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N2/c1-9-10-22-36-30-21-19-26(3)24-28(30)34(6,7)32(36)17-15-13-11-12-14-16-31-33(4,5)27-23-25(2)18-20-29(27)35(31)8/h11-21,23-24H,9-10,22H2,1-8H3/q+1.

What are the key properties of 1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole?

1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole has a molecular weight of 479.73 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole is sourced from PubChem (CID 123598650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).