(2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C46H55N2O9S2+ — CID 160596077

About (2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

(2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 160596077) has the molecular formula C46H55N2O9S2+ and a molecular weight of 844.08 g/mol. Its IUPAC name is (2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 160596077
• Molecular Formula: C46H55N2O9S2+
• Molecular Weight: 844.08 g/mol
• Exact Mass: 843.33
• IUPAC Name: (2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: C=C(C)C(=O)OCCCC(=O)c1ccc(C(=C\C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)/C=C/C2=[N+](CCCC)c3ccccc3C2(C)C)cc1
• InChI: InChI=1S/C46H54N2O9S2/c1-8-9-27-47-39-15-11-10-14-37(39)45(4,5)42(47)25-21-34(33-17-19-35(20-18-33)41(49)16-12-29-57-44(50)32(2)3)22-26-43-46(6,7)38-31-36(59(54,55)56)23-24-40(38)48(43)28-13-30-58(51,52)53/h10-11,14-15,17-26,31H,2,8-9,12-13,16,27-30H2,1,3-7H3,(H-,51,52,53,54,55,56)/p+1
• InChIKey: JYTSBIDBFCBCIR-UHFFFAOYSA-O
• XLogP: 8.79
• TPSA: 158.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.08
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 160596077) is (2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is C=C(C)C(=O)OCCCC(=O)c1ccc(C(=C\C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)/C=C/C2=[N+](CCCC)c3ccccc3C2(C)C)cc1.

What is the InChIKey of (2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is JYTSBIDBFCBCIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H54N2O9S2/c1-8-9-27-47-39-15-11-10-14-37(39)45(4,5)42(47)25-21-34(33-17-19-35(20-18-33)41(49)16-12-29-57-44(50)32(2)3)22-26-43-46(6,7)38-31-36(59(54,55)56)23-24-40(38)48(43)28-13-30-58(51,52)53/h10-11,14-15,17-26,31H,2,8-9,12-13,16,27-30H2,1,3-7H3,(H-,51,52,53,54,55,56)/p+1.

What are the key properties of (2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

(2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 844.08 g/mol, XLogP of 8.79, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 160596077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).