N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide

C44H65N6O+ — CID 88529396

About N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide (PubChem CID 88529396) has the molecular formula C44H65N6O+ and a molecular weight of 694.04 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide
• PubChem CID: 88529396
• Molecular Formula: C44H65N6O+
• Molecular Weight: 694.04 g/mol
• Exact Mass: 693.52
• IUPAC Name: N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide
• SMILES: C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCNCCCCNCCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C44H64N6O/c1-43(2)36-22-13-15-24-38(36)49(5)40(43)26-10-7-6-8-11-27-41-44(3,4)37-23-14-16-25-39(37)50(41)35-19-9-12-28-42(51)48-34-21-33-47-31-18-17-30-46-32-20-29-45/h6-8,10-11,13-16,22-27,46-47H,9,12,17-21,28-35,45H2,1-5H3/p+1
• InChIKey: DDWWKBRHNONOER-UHFFFAOYSA-O
• XLogP: 7.42
• TPSA: 85.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.04
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide?

The IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide (CID 88529396) is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide.

What is the SMILES notation for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide?

The canonical SMILES for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide is C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCNCCCCNCCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide?

The InChIKey is DDWWKBRHNONOER-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H64N6O/c1-43(2)36-22-13-15-24-38(36)49(5)40(43)26-10-7-6-8-11-27-41-44(3,4)37-23-14-16-25-39(37)50(41)35-19-9-12-28-42(51)48-34-21-33-47-31-18-17-30-46-32-20-29-45/h6-8,10-11,13-16,22-27,46-47H,9,12,17-21,28-35,45H2,1-5H3/p+1.

What are the key properties of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide?

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide has a molecular weight of 694.04 g/mol, XLogP of 7.42, 22 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide is sourced from PubChem (CID 88529396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).