(2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C49H54N7O10S4+ — CID 163936986

About (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 163936986) has the molecular formula C49H54N7O10S4+ and a molecular weight of 1029.28 g/mol. Its IUPAC name is (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 163936986
• Molecular Formula: C49H54N7O10S4+
• Molecular Weight: 1029.28 g/mol
• Exact Mass: 1028.28
• IUPAC Name: (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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)NCc3ccc(C(=O)Cc4nnc(S(N)(=O)=O)s4)cc3)cn2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C49H53N7O10S4/c1-6-7-25-55-40-12-9-8-11-37(40)48(2,3)43(55)23-18-33(19-24-44-49(4,5)38-28-36(70(64,65)66)20-22-41(38)56(44)26-10-27-68(59,60)61)39-21-17-35(31-51-39)46(58)52-30-32-13-15-34(16-14-32)42(57)29-45-53-54-47(67-45)69(50,62)63/h8-9,11-24,28,31H,6-7,10,25-27,29-30H2,1-5H3,(H4-,50,52,58,59,60,61,62,63,64,65,66)/p+1
• InChIKey: NYKCWVPKFOSSEW-UHFFFAOYSA-O
• XLogP: 6.96
• TPSA: 259.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.28
LogP ≤ 5	6.96
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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 163936986) is (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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)NCc3ccc(C(=O)Cc4nnc(S(N)(=O)=O)s4)cc3)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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is NYKCWVPKFOSSEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H53N7O10S4/c1-6-7-25-55-40-12-9-8-11-37(40)48(2,3)43(55)23-18-33(19-24-44-49(4,5)38-28-36(70(64,65)66)20-22-41(38)56(44)26-10-27-68(59,60)61)39-21-17-35(31-51-39)46(58)52-30-32-13-15-34(16-14-32)42(57)29-45-53-54-47(67-45)69(50,62)63/h8-9,11-24,28,31H,6-7,10,25-27,29-30H2,1-5H3,(H4-,50,52,58,59,60,61,62,63,64,65,66)/p+1.

What are the key properties of (2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1029.28 g/mol, XLogP of 6.96, 19 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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 163936986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).