6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide

C37H46N3O2+ — CID 176519688

About 6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide

6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide (PubChem CID 176519688) has the molecular formula C37H46N3O2+ and a molecular weight of 564.79 g/mol. Its IUPAC name is 6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide.

Molecular Properties

• Compound Name: 6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide
• PubChem CID: 176519688
• Molecular Formula: C37H46N3O2+
• Molecular Weight: 564.79 g/mol
• Exact Mass: 564.36
• IUPAC Name: 6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide
• SMILES: C=C=CC(=O)CCCNC(=O)CCCCCN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C37H45N3O2/c1-7-17-28(41)18-16-26-38-35(42)25-9-8-14-27-40-32-22-13-11-20-30(32)37(4,5)34(40)24-15-23-33-36(2,3)29-19-10-12-21-31(29)39(33)6/h10-13,15,17,19-24H,1,8-9,14,16,18,25-27H2,2-6H3/p+1
• InChIKey: RDQYDYHHQNKKHI-UHFFFAOYSA-O
• XLogP: 7.30
• TPSA: 52.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.79
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide?

The IUPAC name of 6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide (CID 176519688) is 6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide.

What is the SMILES notation for 6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide?

The canonical SMILES for 6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide is C=C=CC(=O)CCCNC(=O)CCCCCN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide?

The InChIKey is RDQYDYHHQNKKHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H45N3O2/c1-7-17-28(41)18-16-26-38-35(42)25-9-8-14-27-40-32-22-13-11-20-30(32)37(4,5)34(40)24-15-23-33-36(2,3)29-19-10-12-21-31(29)39(33)6/h10-13,15,17,19-24H,1,8-9,14,16,18,25-27H2,2-6H3/p+1.

What are the key properties of 6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide?

6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide has a molecular weight of 564.79 g/mol, XLogP of 7.30, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide is sourced from PubChem (CID 176519688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).