sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

C50H54N3NaO6S3 — CID 58212381

About sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (PubChem CID 58212381) has the molecular formula C50H54N3NaO6S3 and a molecular weight of 912.19 g/mol. Its IUPAC name is sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
• PubChem CID: 58212381
• Molecular Formula: C50H54N3NaO6S3
• Molecular Weight: 912.19 g/mol
• Exact Mass: 911.31
• IUPAC Name: sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
• SMILES: CC1(C)/C(=C\C=C2/CCCC(/C=C/C3Cc4c(ccc5ccccc45)N3CCCCS(=O)(=O)O)=C2Sc2ccc(N)cc2)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
• InChI: InChI=1S/C50H55N3O6S3.Na/c1-50(2)47(53(31-8-10-33-62(57,58)59)46-28-20-36-13-4-6-17-43(36)48(46)50)29-21-38-15-11-14-37(49(38)60-41-25-22-39(51)23-26-41)18-24-40-34-44-42-16-5-3-12-35(42)19-27-45(44)52(40)30-7-9-32-61(54,55)56;/h3-6,12-13,16-29,40H,7-11,14-15,30-34,51H2,1-2H3,(H,54,55,56)(H,57,58,59);/q;+1/p-1/b24-18+,38-21+,47-29+
• InChIKey: UKPBBBABBPXDEC-QSTNLEKHSA-M
• XLogP: 7.70
• TPSA: 144.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.19
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

The IUPAC name of sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (CID 58212381) is sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.

What is the SMILES notation for sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

The canonical SMILES for sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is CC1(C)/C(=C\C=C2/CCCC(/C=C/C3Cc4c(ccc5ccccc45)N3CCCCS(=O)(=O)O)=C2Sc2ccc(N)cc2)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+].

What is the InChIKey of sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

The InChIKey is UKPBBBABBPXDEC-QSTNLEKHSA-M. The full InChI is InChI=1S/C50H55N3O6S3.Na/c1-50(2)47(53(31-8-10-33-62(57,58)59)46-28-20-36-13-4-6-17-43(36)48(46)50)29-21-38-15-11-14-37(49(38)60-41-25-22-39(51)23-26-41)18-24-40-34-44-42-16-5-3-12-35(42)19-27-45(44)52(40)30-7-9-32-61(54,55)56;/h3-6,12-13,16-29,40H,7-11,14-15,30-34,51H2,1-2H3,(H,54,55,56)(H,57,58,59);/q;+1/p-1/b24-18+,38-21+,47-29+;.

What are the key properties of sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate has a molecular weight of 912.19 g/mol, XLogP of 7.70, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 58212381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).