6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride

C38H54Cl2N4O — CID 167994917

About 6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride

6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride (PubChem CID 167994917) has the molecular formula C38H54Cl2N4O and a molecular weight of 653.78 g/mol. Its IUPAC name is 6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride.

Molecular Properties

• Compound Name: 6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride
• PubChem CID: 167994917
• Molecular Formula: C38H54Cl2N4O
• Molecular Weight: 653.78 g/mol
• Exact Mass: 652.37
• IUPAC Name: 6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride
• SMILES: C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCC[NH3+])c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].[Cl-]
• InChI: InChI=1S/C38H52N4O.2ClH/c1-37(2)30-20-13-15-22-32(30)41(5)34(37)24-10-8-11-25-35-38(3,4)31-21-14-16-23-33(31)42(35)29-19-9-12-26-36(43)40-28-18-7-6-17-27-39;;/h8,10-11,13-16,20-25H,6-7,9,12,17-19,26-29,39H2,1-5H3;2*1H
• InChIKey: ATDODHVIKOGGOS-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 62.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride?

The IUPAC name of 6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride (CID 167994917) is 6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride.

What is the SMILES notation for 6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride?

The canonical SMILES for 6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride is C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCC[NH3+])c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].[Cl-].

What is the InChIKey of 6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride?

The InChIKey is ATDODHVIKOGGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O.2ClH/c1-37(2)30-20-13-15-22-32(30)41(5)34(37)24-10-8-11-25-35-38(3,4)31-21-14-16-23-33(31)42(35)29-19-9-12-26-36(43)40-28-18-7-6-17-27-39;;/h8,10-11,13-16,20-25H,6-7,9,12,17-19,26-29,39H2,1-5H3;2*1H.

What are the key properties of 6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride?

6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride has a molecular weight of 653.78 g/mol, XLogP of 0.97, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride is sourced from PubChem (CID 167994917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).