2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid

C55H68N5O9S+ — CID 159375418

About 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid

2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid (PubChem CID 159375418) has the molecular formula C55H68N5O9S+ and a molecular weight of 975.24 g/mol. Its IUPAC name is 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid
• PubChem CID: 159375418
• Molecular Formula: C55H68N5O9S+
• Molecular Weight: 975.24 g/mol
• Exact Mass: 974.47
• IUPAC Name: 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid
• SMILES: CCCCN1C(=CC=C2C=C(C=CC3=[N+](CCC)c4ccc5ccccc5c4C3(C)C)CC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C55H67N5O9S/c1-7-9-33-59-43-20-15-14-19-42(43)53(3,4)45(59)26-22-38-35-39(23-27-46-54(5,6)50-41-18-13-12-17-40(41)24-25-44(50)58(46)32-8-2)37-55(36-38,52(65)57-31-34-70(66,67)68)51(64)56-30-16-10-11-21-49(63)69-60-47(61)28-29-48(60)62/h12-15,17-20,22-27,35H,7-11,16,21,28-34,36-37H2,1-6H3,(H2-,56,57,64,65,66,67,68)/p+1
• InChIKey: BGDDSBZRVAOMMT-UHFFFAOYSA-O
• XLogP: 8.58
• TPSA: 182.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.24
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid (CID 159375418) is 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid is CCCCN1C(=CC=C2C=C(C=CC3=[N+](CCC)c4ccc5ccccc5c4C3(C)C)CC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid?

The InChIKey is BGDDSBZRVAOMMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H67N5O9S/c1-7-9-33-59-43-20-15-14-19-42(43)53(3,4)45(59)26-22-38-35-39(23-27-46-54(5,6)50-41-18-13-12-17-40(41)24-25-44(50)58(46)32-8-2)37-55(36-38,52(65)57-31-34-70(66,67)68)51(64)56-30-16-10-11-21-49(63)69-60-47(61)28-29-48(60)62/h12-15,17-20,22-27,35H,7-11,16,21,28-34,36-37H2,1-6H3,(H2-,56,57,64,65,66,67,68)/p+1.

What are the key properties of 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid?

2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid has a molecular weight of 975.24 g/mol, XLogP of 8.58, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)ethenyl]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 159375418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).