6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide

C38H45N4O3+ — CID 71581548

About 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide

6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide (PubChem CID 71581548) has the molecular formula C38H45N4O3+ and a molecular weight of 605.80 g/mol. Its IUPAC name is 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide.

Molecular Properties

• Compound Name: 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide
• PubChem CID: 71581548
• Molecular Formula: C38H45N4O3+
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.35
• IUPAC Name: 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide
• SMILES: C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C38H44N4O3/c1-37(2)28-16-11-13-18-30(28)40(5)32(37)20-8-6-9-21-33-38(3,4)29-17-12-14-19-31(29)41(33)26-15-7-10-22-34(43)39-25-27-42-35(44)23-24-36(42)45/h6,8-9,11-14,16-21,23-24H,7,10,15,22,25-27H2,1-5H3/p+1
• InChIKey: SNVFQTCVQAIPDS-UHFFFAOYSA-O
• XLogP: 6.09
• TPSA: 72.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide?

The IUPAC name of 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide (CID 71581548) is 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide.

What is the SMILES notation for 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide?

The canonical SMILES for 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide is C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide?

The InChIKey is SNVFQTCVQAIPDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H44N4O3/c1-37(2)28-16-11-13-18-30(28)40(5)32(37)20-8-6-9-21-33-38(3,4)29-17-12-14-19-31(29)41(33)26-15-7-10-22-34(43)39-25-27-42-35(44)23-24-36(42)45/h6,8-9,11-14,16-21,23-24H,7,10,15,22,25-27H2,1-5H3/p+1.

What are the key properties of 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide?

6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide has a molecular weight of 605.80 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide is sourced from PubChem (CID 71581548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).