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

C44H65N4O+ — CID 159889762

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

6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[3-(nonylamino)propyl]hexanamide (PubChem CID 159889762) has the molecular formula C44H65N4O+ and a molecular weight of 666.03 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-(nonylamino)propyl]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-(nonylamino)propyl]hexanamide
• PubChem CID: 159889762
• Molecular Formula: C44H65N4O+
• Molecular Weight: 666.03 g/mol
• Exact Mass: 665.52
• 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-(nonylamino)propyl]hexanamide
• SMILES: CCCCCCCCCNCCCNC(=O)CCCCCN1C(=CC=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C44H64N4O/c1-7-8-9-10-11-12-22-32-45-33-24-34-46-42(49)31-17-14-23-35-48-39-28-21-19-26-37(39)44(4,5)41(48)30-16-13-15-29-40-43(2,3)36-25-18-20-27-38(36)47(40)6/h13,15-16,18-21,25-30,45H,7-12,14,17,22-24,31-35H2,1-6H3/p+1
• InChIKey: NUPDLRNTSXUPEA-UHFFFAOYSA-O
• XLogP: 9.89
• TPSA: 47.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.03
LogP ≤ 5	9.89
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-(nonylamino)propyl]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-(nonylamino)propyl]hexanamide (CID 159889762) is 6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[3-(nonylamino)propyl]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-(nonylamino)propyl]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-(nonylamino)propyl]hexanamide is CCCCCCCCCNCCCNC(=O)CCCCCN1C(=CC=CC=CC2=[N+](C)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-(nonylamino)propyl]hexanamide?

The InChIKey is NUPDLRNTSXUPEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H64N4O/c1-7-8-9-10-11-12-22-32-45-33-24-34-46-42(49)31-17-14-23-35-48-39-28-21-19-26-37(39)44(4,5)41(48)30-16-13-15-29-40-43(2,3)36-25-18-20-27-38(36)47(40)6/h13,15-16,18-21,25-30,45H,7-12,14,17,22-24,31-35H2,1-6H3/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-(nonylamino)propyl]hexanamide?

6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[3-(nonylamino)propyl]hexanamide has a molecular weight of 666.03 g/mol, XLogP of 9.89, 21 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-(nonylamino)propyl]hexanamide is sourced from PubChem (CID 159889762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).