[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]azanium dichloride

C32H42Cl2N4O — CID 167994860

About [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]azanium dichloride

[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]azanium dichloride (PubChem CID 167994860) has the molecular formula C32H42Cl2N4O and a molecular weight of 569.62 g/mol. Its IUPAC name is [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]azanium dichloride.

Molecular Properties

• Compound Name: [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]azanium dichloride
• PubChem CID: 167994860
• Molecular Formula: C32H42Cl2N4O
• Molecular Weight: 569.62 g/mol
• Exact Mass: 568.27
• IUPAC Name: [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]azanium dichloride
• SMILES: C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)N[NH3+])c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].[Cl-]
• InChI: InChI=1S/C32H40N4O.2ClH/c1-31(2)24-16-11-13-18-26(24)35(5)28(31)20-8-6-9-21-29-32(3,4)25-17-12-14-19-27(25)36(29)23-15-7-10-22-30(37)34-33;;/h6,8-9,11-14,16-21H,7,10,15,22-23,33H2,1-5H3;2*1H
• InChIKey: RGKQQFSVYKQZDO-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 62.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	-0.67
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': 'Oxygen-nitrogen_single_bond', '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-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]azanium dichloride?

The IUPAC name of [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]azanium dichloride (CID 167994860) is [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]azanium dichloride.

What is the SMILES notation for [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]azanium dichloride?

The canonical SMILES for [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]azanium dichloride is C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)N[NH3+])c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].[Cl-].

What is the InChIKey of [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]azanium dichloride?

The InChIKey is RGKQQFSVYKQZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O.2ClH/c1-31(2)24-16-11-13-18-26(24)35(5)28(31)20-8-6-9-21-29-32(3,4)25-17-12-14-19-27(25)36(29)23-15-7-10-22-30(37)34-33;;/h6,8-9,11-14,16-21H,7,10,15,22-23,33H2,1-5H3;2*1H.

What are the key properties of [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]azanium dichloride?

[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]azanium dichloride has a molecular weight of 569.62 g/mol, XLogP of -0.67, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [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]azanium dichloride is sourced from PubChem (CID 167994860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).