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

C57H58N7O16S6+ — CID 161297800

About (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (PubChem CID 161297800) has the molecular formula C57H58N7O16S6+ and a molecular weight of 1289.53 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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• PubChem CID: 161297800
• Molecular Formula: C57H58N7O16S6+
• Molecular Weight: 1289.53 g/mol
• Exact Mass: 1288.23
• IUPAC Name: (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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)NCc3ccc(C(=O)Cc4nnc(S(N)(=O)=O)s4)cc3)cn2)C(C)(C)c2c1ccc1ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C57H57N7O16S6/c1-6-7-25-63-45-21-15-35-13-18-39(84(72,73)74)28-42(35)52(45)56(2,3)49(63)23-16-36(44-20-14-38(33-59-44)54(66)60-32-34-9-11-37(12-10-34)47(65)31-51-61-62-55(81-51)83(58,70)71)17-24-50-57(4,5)53-43-29-40(85(75,76)77)30-48(86(78,79)80)41(43)19-22-46(53)64(50)26-8-27-82(67,68)69/h9-24,28-30,33H,6-8,25-27,31-32H2,1-5H3,(H6-,58,60,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80)/p+1
• InChIKey: LWWIJBGBUTXMMH-UHFFFAOYSA-O
• XLogP: 7.76
• TPSA: 368.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1289.53
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (CID 161297800) is (2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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)NCc3ccc(C(=O)Cc4nnc(S(N)(=O)=O)s4)cc3)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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The InChIKey is LWWIJBGBUTXMMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H57N7O16S6/c1-6-7-25-63-45-21-15-35-13-18-39(84(72,73)74)28-42(35)52(45)56(2,3)49(63)23-16-36(44-20-14-38(33-59-44)54(66)60-32-34-9-11-37(12-10-34)47(65)31-51-61-62-55(81-51)83(58,70)71)17-24-50-57(4,5)53-43-29-40(85(75,76)77)30-48(86(78,79)80)41(43)19-22-46(53)64(50)26-8-27-82(67,68)69/h9-24,28-30,33H,6-8,25-27,31-32H2,1-5H3,(H6-,58,60,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80)/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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1289.53 g/mol, XLogP of 7.76, 21 rotatable bonds, 6 hydrogen bond donors, and 17 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-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 161297800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).