4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

C51H62N3O5S+ — CID 121308935

About 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (PubChem CID 121308935) has the molecular formula C51H62N3O5S+ and a molecular weight of 829.14 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• PubChem CID: 121308935
• Molecular Formula: C51H62N3O5S+
• Molecular Weight: 829.14 g/mol
• Exact Mass: 828.44
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• SMILES: CCCCC[N+]1=C(/C=C/C2=C(NC(=O)OC(C)(C)C)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C51H61N3O5S/c1-9-10-15-32-53-41-28-24-35-18-11-13-20-39(35)45(41)50(5,6)43(53)30-26-37-22-23-38(47(37)52-48(55)59-49(2,3)4)27-31-44-51(7,8)46-40-21-14-12-19-36(40)25-29-42(46)54(44)33-16-17-34-60(56,57)58/h11-14,18-21,24-31H,9-10,15-17,22-23,32-34H2,1-8H3,(H,56,57,58)/p+1/b38-27+,44-31+
• InChIKey: IEUUJWKVUJBZTD-FJVMSVPTSA-O
• XLogP: 11.96
• TPSA: 98.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.14
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (CID 121308935) is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is CCCCC[N+]1=C(/C=C/C2=C(NC(=O)OC(C)(C)C)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CC2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The InChIKey is IEUUJWKVUJBZTD-FJVMSVPTSA-O. The full InChI is InChI=1S/C51H61N3O5S/c1-9-10-15-32-53-41-28-24-35-18-11-13-20-39(35)45(41)50(5,6)43(53)30-26-37-22-23-38(47(37)52-48(55)59-49(2,3)4)27-31-44-51(7,8)46-40-21-14-12-19-36(40)25-29-42(46)54(44)33-16-17-34-60(56,57)58/h11-14,18-21,24-31H,9-10,15-17,22-23,32-34H2,1-8H3,(H,56,57,58)/p+1/b38-27+,44-31+.

What are the key properties of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid has a molecular weight of 829.14 g/mol, XLogP of 11.96, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 121308935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).