potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate

C33H36KN2O6S4+ — CID 59894715

About potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate

potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 59894715) has the molecular formula C33H36KN2O6S4+ and a molecular weight of 724.03 g/mol. Its IUPAC name is potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
• PubChem CID: 59894715
• Molecular Formula: C33H36KN2O6S4+
• Molecular Weight: 724.03 g/mol
• Exact Mass: 723.11
• IUPAC Name: potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
• SMILES: CCC(/C=C1\Sc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O)=C\c1sc2cc(C)c(C)cc2[n+]1CCCCS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C33H36N2O6S4.K/c1-4-25(20-32-34(14-8-9-16-44(36,37)38)28-18-23(2)24(3)19-31(28)43-32)21-33-35(15-17-45(39,40)41)29-22-27(12-13-30(29)42-33)26-10-6-5-7-11-26;/h5-7,10-13,18-22H,4,8-9,14-17H2,1-3H3,(H-,36,37,38,39,40,41);/q;+1
• InChIKey: VOMQIWLPMCRHSN-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 118.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.03
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

The IUPAC name of potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate (CID 59894715) is potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate.

What is the SMILES notation for potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

The canonical SMILES for potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate is CCC(/C=C1\Sc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O)=C\c1sc2cc(C)c(C)cc2[n+]1CCCCS(=O)(=O)[O-].[K+].

What is the InChIKey of potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

The InChIKey is VOMQIWLPMCRHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O6S4.K/c1-4-25(20-32-34(14-8-9-16-44(36,37)38)28-18-23(2)24(3)19-31(28)43-32)21-33-35(15-17-45(39,40)41)29-22-27(12-13-30(29)42-33)26-10-6-5-7-11-26;/h5-7,10-13,18-22H,4,8-9,14-17H2,1-3H3,(H-,36,37,38,39,40,41);/q;+1.

What are the key properties of potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 724.03 g/mol, XLogP of 3.94, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 4-[5,6-dimethyl-2-[(E)-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 59894715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).