4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

C54H63N4O7S3+ — CID 118520857

About 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (PubChem CID 118520857) has the molecular formula C54H63N4O7S3+ and a molecular weight of 976.32 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-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-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• PubChem CID: 118520857
• Molecular Formula: C54H63N4O7S3+
• Molecular Weight: 976.32 g/mol
• Exact Mass: 975.39
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• SMILES: CNC(O)C1CC(/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=C(Sc2ccc(N)cc2)/C(=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C1
• InChI: InChI=1S/C54H62N4O7S3/c1-53(2)47(57(30-10-12-32-67(60,61)62)45-26-18-36-14-6-8-16-43(36)49(45)53)28-20-38-34-40(52(59)56-5)35-39(51(38)66-42-24-22-41(55)23-25-42)21-29-48-54(3,4)50-44-17-9-7-15-37(44)19-27-46(50)58(48)31-11-13-33-68(63,64)65/h6-9,14-29,40,52,56,59H,10-13,30-35,55H2,1-5H3,(H-,60,61,62,63,64,65)/p+1
• InChIKey: PJYBTIBSVBQNLW-UHFFFAOYSA-O
• XLogP: 10.45
• TPSA: 173.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.32
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	5
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': 'het-C-het_not_in_ring', '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-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-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-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (CID 118520857) is 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-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-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-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-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is CNC(O)C1CC(/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=C(Sc2ccc(N)cc2)/C(=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C1.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The InChIKey is PJYBTIBSVBQNLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H62N4O7S3/c1-53(2)47(57(30-10-12-32-67(60,61)62)45-26-18-36-14-6-8-16-43(36)49(45)53)28-20-38-34-40(52(59)56-5)35-39(51(38)66-42-24-22-41(55)23-25-42)21-29-48-54(3,4)50-44-17-9-7-15-37(44)19-27-46(50)58(48)31-11-13-33-68(63,64)65/h6-9,14-29,40,52,56,59H,10-13,30-35,55H2,1-5H3,(H-,60,61,62,63,64,65)/p+1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid has a molecular weight of 976.32 g/mol, XLogP of 10.45, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 118520857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).