3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium

C47H65N4O7S2+3 — CID 176945605

About 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium

3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium (PubChem CID 176945605) has the molecular formula C47H65N4O7S2+3 and a molecular weight of 862.19 g/mol. Its IUPAC name is 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
• PubChem CID: 176945605
• Molecular Formula: C47H65N4O7S2+3
• Molecular Weight: 862.19 g/mol
• Exact Mass: 861.43
• IUPAC Name: 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
• SMILES: CC(=O)CCc1ccc(C(=C\C=C2\N(CCC[N+](C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)/C=C/C2=[N+](CCC[N+](C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)cc1
• InChI: InChI=1S/C47H63N4O7S2/c1-34(52)14-15-35-16-18-36(19-17-35)37(20-26-44-46(2,3)40-32-38(59(53,54)55)22-24-42(40)48(44)28-12-30-50(6,7)8)21-27-45-47(4,5)41-33-39(60(56,57)58)23-25-43(41)49(45)29-13-31-51(9,10)11/h16-27,32-33H,12-15,28-31H2,1-11H3/q+1/p+2
• InChIKey: MVGKIEOHPFVESX-UHFFFAOYSA-P
• XLogP: 7.59
• TPSA: 132.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.19
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium (CID 176945605) is 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium is CC(=O)CCc1ccc(C(=C\C=C2\N(CCC[N+](C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)/C=C/C2=[N+](CCC[N+](C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)cc1.

What is the InChIKey of 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The InChIKey is MVGKIEOHPFVESX-UHFFFAOYSA-P. The full InChI is InChI=1S/C47H63N4O7S2/c1-34(52)14-15-35-16-18-36(19-17-35)37(20-26-44-46(2,3)40-32-38(59(53,54)55)22-24-42(40)48(44)28-12-30-50(6,7)8)21-27-45-47(4,5)41-33-39(60(56,57)58)23-25-43(41)49(45)29-13-31-51(9,10)11/h16-27,32-33H,12-15,28-31H2,1-11H3/q+1/p+2.

What are the key properties of 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium has a molecular weight of 862.19 g/mol, XLogP of 7.59, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 176945605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).