(2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

C53H59N8O17S6+ — CID 136620487

About (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

(2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (PubChem CID 136620487) has the molecular formula C53H59N8O17S6+ and a molecular weight of 1272.50 g/mol. Its IUPAC name is (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• PubChem CID: 136620487
• Molecular Formula: C53H59N8O17S6+
• Molecular Weight: 1272.50 g/mol
• Exact Mass: 1271.23
• IUPAC Name: (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• SMILES: CCCC[N+]1=C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCCOCCC(=O)Nc3nnc(S(N)(=O)=O)s3)cn2)C(C)(C)c2c1ccc1ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C53H58N8O17S6/c1-6-7-23-60-41-17-11-32-9-14-35(82(69,70)71)28-38(32)47(41)52(2,3)44(60)19-12-33(40-16-10-34(31-56-40)49(63)55-22-26-78-25-21-46(62)57-50-58-59-51(79-50)81(54,67)68)13-20-45-53(4,5)48-39-29-36(83(72,73)74)30-43(84(75,76)77)37(39)15-18-42(48)61(45)24-8-27-80(64,65)66/h9-20,28-31H,6-8,21-27H2,1-5H3,(H7-,54,55,57,58,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p+1
• InChIKey: JDUHQWGQDHMUNY-UHFFFAOYSA-O
• XLogP: 6.18
• TPSA: 389.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1272.50
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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 (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The IUPAC name of (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (CID 136620487) is (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is CCCC[N+]1=C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCCOCCC(=O)Nc3nnc(S(N)(=O)=O)s3)cn2)C(C)(C)c2c1ccc1ccc(S(=O)(=O)O)cc21.

What is the InChIKey of (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The InChIKey is JDUHQWGQDHMUNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H58N8O17S6/c1-6-7-23-60-41-17-11-32-9-14-35(82(69,70)71)28-38(32)47(41)52(2,3)44(60)19-12-33(40-16-10-34(31-56-40)49(63)55-22-26-78-25-21-46(62)57-50-58-59-51(79-50)81(54,67)68)13-20-45-53(4,5)48-39-29-36(83(72,73)74)30-43(84(75,76)77)37(39)15-18-42(48)61(45)24-8-27-80(64,65)66/h9-20,28-31H,6-8,21-27H2,1-5H3,(H7-,54,55,57,58,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p+1.

What are the key properties of (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

(2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1272.50 g/mol, XLogP of 6.18, 23 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 136620487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).