6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid

C42H51N4O12S4+ — CID 72560550

About 6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid

6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid (PubChem CID 72560550) has the molecular formula C42H51N4O12S4+ and a molecular weight of 932.15 g/mol. Its IUPAC name is 6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid
• PubChem CID: 72560550
• Molecular Formula: C42H51N4O12S4+
• Molecular Weight: 932.15 g/mol
• Exact Mass: 931.24
• IUPAC Name: 6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid
• SMILES: CCOC(=O)N1CCN(C2=C(C=Cc3sc4ccc(S(=O)(=O)O)cc4[n+]3CCCCCC(=O)O)CCC2=CC=C2Sc3ccc(S(=O)(=O)O)cc3N2CCCCCC(=O)O)CC1
• InChI: InChI=1S/C42H50N4O12S4/c1-2-58-42(51)44-25-23-43(24-26-44)41-29(13-19-37-45(21-7-3-5-9-39(47)48)33-27-31(61(52,53)54)15-17-35(33)59-37)11-12-30(41)14-20-38-46(22-8-4-6-10-40(49)50)34-28-32(62(55,56)57)16-18-36(34)60-38/h13-20,27-28H,2-12,21-26H2,1H3,(H3-,47,48,49,50,52,53,54,55,56,57)/p+1
• InChIKey: KONWOZCAKKMPGD-UHFFFAOYSA-O
• XLogP: 7.19
• TPSA: 223.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.15
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid (CID 72560550) is 6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid is CCOC(=O)N1CCN(C2=C(C=Cc3sc4ccc(S(=O)(=O)O)cc4[n+]3CCCCCC(=O)O)CCC2=CC=C2Sc3ccc(S(=O)(=O)O)cc3N2CCCCCC(=O)O)CC1.

What is the InChIKey of 6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid?

The InChIKey is KONWOZCAKKMPGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H50N4O12S4/c1-2-58-42(51)44-25-23-43(24-26-44)41-29(13-19-37-45(21-7-3-5-9-39(47)48)33-27-31(61(52,53)54)15-17-35(33)59-37)11-12-30(41)14-20-38-46(22-8-4-6-10-40(49)50)34-28-32(62(55,56)57)16-18-36(34)60-38/h13-20,27-28H,2-12,21-26H2,1H3,(H3-,47,48,49,50,52,53,54,55,56,57)/p+1.

What are the key properties of 6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid?

6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid has a molecular weight of 932.15 g/mol, XLogP of 7.19, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[3-[2-[3-(5-carboxypentyl)-5-sulfo-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]ethylidene]-5-sulfo-1,3-benzothiazol-3-yl]hexanoic acid is sourced from PubChem (CID 72560550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).