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

C35H46N3O2+ — CID 174076524

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

6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide (PubChem CID 174076524) has the molecular formula C35H46N3O2+ and a molecular weight of 540.77 g/mol. Its IUPAC name is 6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide.

Molecular Properties

• Compound Name: 6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide
• PubChem CID: 174076524
• Molecular Formula: C35H46N3O2+
• Molecular Weight: 540.77 g/mol
• Exact Mass: 540.36
• IUPAC Name: 6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide
• SMILES: C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCCO)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C35H45N3O2/c1-34(2)27-17-11-13-19-29(27)37(5)31(34)21-8-6-9-22-32-35(3,4)28-18-12-14-20-30(28)38(32)25-15-7-10-23-33(40)36-24-16-26-39/h6,8-9,11-14,17-22,39H,7,10,15-16,23-26H2,1-5H3/p+1
• InChIKey: AOVJYRNXYMPHRM-UHFFFAOYSA-O
• XLogP: 6.55
• TPSA: 55.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.77
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide?

The IUPAC name of 6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide (CID 174076524) is 6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide.

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

The canonical SMILES for 6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide is C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCCO)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

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

The InChIKey is AOVJYRNXYMPHRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H45N3O2/c1-34(2)27-17-11-13-19-29(27)37(5)31(34)21-8-6-9-22-32-35(3,4)28-18-12-14-20-30(28)38(32)25-15-7-10-23-33(40)36-24-16-26-39/h6,8-9,11-14,17-22,39H,7,10,15-16,23-26H2,1-5H3/p+1.

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

6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide has a molecular weight of 540.77 g/mol, XLogP of 6.55, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide is sourced from PubChem (CID 174076524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).