3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

C53H51N8O16S6+ — CID 173493274

About 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (PubChem CID 173493274) has the molecular formula C53H51N8O16S6+ and a molecular weight of 1248.43 g/mol. Its IUPAC name is 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• PubChem CID: 173493274
• Molecular Formula: C53H51N8O16S6+
• Molecular Weight: 1248.43 g/mol
• Exact Mass: 1247.17
• IUPAC Name: 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• SMILES: CCN1C(=CC=C(C=CC2=[N+](CC)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCc3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cn2)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C53H50N8O16S6/c1-7-60-40-19-16-35-37(23-33(80(66,67)68)25-42(35)82(72,73)74)46(40)52(3,4)44(60)21-14-30(15-22-45-53(5,6)47-38-24-34(81(69,70)71)26-43(83(75,76)77)36(38)17-20-41(47)61(45)8-2)39-18-13-32(28-55-39)48(62)56-27-29-9-11-31(12-10-29)49(63)57-50-58-59-51(78-50)79(54,64)65/h9-26,28H,7-8,27H2,1-6H3,(H7-,54,56,57,58,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p+1
• InChIKey: UCVLQUQQJGBCTM-UHFFFAOYSA-O
• XLogP: 6.79
• TPSA: 380.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1248.43
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The IUPAC name of 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (CID 173493274) is 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is CCN1C(=CC=C(C=CC2=[N+](CC)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCc3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cn2)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The InChIKey is UCVLQUQQJGBCTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H50N8O16S6/c1-7-60-40-19-16-35-37(23-33(80(66,67)68)25-42(35)82(72,73)74)46(40)52(3,4)44(60)21-14-30(15-22-45-53(5,6)47-38-24-34(81(69,70)71)26-43(83(75,76)77)36(38)17-20-41(47)61(45)8-2)39-18-13-32(28-55-39)48(62)56-27-29-9-11-31(12-10-29)49(63)57-50-58-59-51(78-50)79(54,64)65/h9-26,28H,7-8,27H2,1-6H3,(H7-,54,56,57,58,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p+1.

What are the key properties of 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid has a molecular weight of 1248.43 g/mol, XLogP of 6.79, 16 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 173493274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).