(2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C44H53N8O10S4+ — CID 89297273

About (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 89297273) has the molecular formula C44H53N8O10S4+ and a molecular weight of 982.22 g/mol. Its IUPAC name is (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 89297273
• Molecular Formula: C44H53N8O10S4+
• Molecular Weight: 982.22 g/mol
• Exact Mass: 981.28
• IUPAC Name: (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CCCC[N+]1=C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)c2ccc(C(=O)NCCC(=O)/N=c3/sc(S(N)(=O)=O)nn3C)cn2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C44H52N8O10S4/c1-7-8-24-51-35-13-10-9-12-32(35)43(2,3)37(51)20-15-29(16-21-38-44(4,5)33-27-31(66(60,61)62)17-19-36(33)52(38)25-11-26-64(55,56)57)34-18-14-30(28-47-34)40(54)46-23-22-39(53)48-41-50(6)49-42(63-41)65(45,58)59/h9-10,12-21,27-28H,7-8,11,22-26H2,1-6H3,(H4-,45,46,54,55,56,57,58,59,60,61,62)/p+1/b48-41+
• InChIKey: FUCCJRUSJILAOI-OLHLOLLRSA-O
• XLogP: 4.79
• TPSA: 264.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.22
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 89297273) is (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CCCC[N+]1=C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)c2ccc(C(=O)NCCC(=O)/N=c3/sc(S(N)(=O)=O)nn3C)cn2)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is FUCCJRUSJILAOI-OLHLOLLRSA-O. The full InChI is InChI=1S/C44H52N8O10S4/c1-7-8-24-51-35-13-10-9-12-32(35)43(2,3)37(51)20-15-29(16-21-38-44(4,5)33-27-31(66(60,61)62)17-19-36(33)52(38)25-11-26-64(55,56)57)34-18-14-30(28-47-34)40(54)46-23-22-39(53)48-41-50(6)49-42(63-41)65(45,58)59/h9-10,12-21,27-28H,7-8,11,22-26H2,1-6H3,(H4-,45,46,54,55,56,57,58,59,60,61,62)/p+1/b48-41+.

What are the key properties of (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 982.22 g/mol, XLogP of 4.79, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 89297273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).