4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

C54H68N5O8S2+ — CID 58151701

About 4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (PubChem CID 58151701) has the molecular formula C54H68N5O8S2+ and a molecular weight of 979.30 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• PubChem CID: 58151701
• Molecular Formula: C54H68N5O8S2+
• Molecular Weight: 979.30 g/mol
• Exact Mass: 978.45
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• SMILES: CCNOS(=O)(=O)CCCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)C2=[N+]2CCN(C(=O)OCC)CC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C54H67N5O8S2/c1-7-55-67-69(64,65)38-16-14-32-59-46-28-24-40-18-10-12-20-44(40)50(46)54(5,6)48(59)30-26-42-22-21-41(51(42)56-33-35-57(36-34-56)52(60)66-8-2)25-29-47-53(3,4)49-43-19-11-9-17-39(43)23-27-45(49)58(47)31-13-15-37-68(61,62)63/h9-12,17-20,23-30,55H,7-8,13-16,21-22,31-38H2,1-6H3/p+1
• InChIKey: YMJNCIMDTYIUMO-UHFFFAOYSA-O
• XLogP: 9.55
• TPSA: 148.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.30
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (CID 58151701) is 4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is CCNOS(=O)(=O)CCCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)C2=[N+]2CCN(C(=O)OCC)CC2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The InChIKey is YMJNCIMDTYIUMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H67N5O8S2/c1-7-55-67-69(64,65)38-16-14-32-59-46-28-24-40-18-10-12-20-44(40)50(46)54(5,6)48(59)30-26-42-22-21-41(51(42)56-33-35-57(36-34-56)52(60)66-8-2)25-29-47-53(3,4)49-43-19-11-9-17-39(43)23-27-45(49)58(47)31-13-15-37-68(61,62)63/h9-12,17-20,23-30,55H,7-8,13-16,21-22,31-38H2,1-6H3/p+1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid has a molecular weight of 979.30 g/mol, XLogP of 9.55, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 58151701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).