4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine

C29H38N3+ — CID 138706340

About 4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine

4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine (PubChem CID 138706340) has the molecular formula C29H38N3+ and a molecular weight of 428.64 g/mol. Its IUPAC name is 4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine.

Molecular Properties

• Compound Name: 4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine
• PubChem CID: 138706340
• Molecular Formula: C29H38N3+
• Molecular Weight: 428.64 g/mol
• Exact Mass: 428.31
• IUPAC Name: 4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine
• SMILES: CNCCCCN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C29H38N3/c1-28(2)22-14-7-9-16-24(22)31(6)26(28)18-13-19-27-29(3,4)23-15-8-10-17-25(23)32(27)21-12-11-20-30-5/h7-10,13-19,30H,11-12,20-21H2,1-6H3/q+1
• InChIKey: RTLAPPMESLUSFK-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 18.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.64
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine?

The IUPAC name of 4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine (CID 138706340) is 4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine.

What is the SMILES notation for 4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine?

The canonical SMILES for 4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine is CNCCCCN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine?

The InChIKey is RTLAPPMESLUSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N3/c1-28(2)22-14-7-9-16-24(22)31(6)26(28)18-13-19-27-29(3,4)23-15-8-10-17-25(23)32(27)21-12-11-20-30-5/h7-10,13-19,30H,11-12,20-21H2,1-6H3/q+1.

What are the key properties of 4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine?

4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine has a molecular weight of 428.64 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 138706340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).