sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate

C31H31ClNNaO7S3 — CID 58817133

About sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate

sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 58817133) has the molecular formula C31H31ClNNaO7S3 and a molecular weight of 684.23 g/mol. Its IUPAC name is sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
• PubChem CID: 58817133
• Molecular Formula: C31H31ClNNaO7S3
• Molecular Weight: 684.23 g/mol
• Exact Mass: 683.08
• IUPAC Name: sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
• SMILES: CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCCS(=O)(=O)[O-])C=C1Oc2ccc3ccccc3c2C1CCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C31H32ClNO7S3.Na/c1-2-21(19-30-33(15-5-6-16-42(34,35)36)26-20-23(32)12-14-29(26)41-30)18-28-25(10-7-17-43(37,38)39)31-24-9-4-3-8-22(24)11-13-27(31)40-28;/h3-4,8-9,11-14,18-20,25H,2,5-7,10,15-17H2,1H3,(H-,34,35,36,37,38,39);/q;+1/p-1
• InChIKey: KPLKLBVNTLIUIT-UHFFFAOYSA-M
• XLogP: 3.50
• TPSA: 127.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.23
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

The IUPAC name of sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate (CID 58817133) is sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate.

What is the SMILES notation for sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

The canonical SMILES for sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate is CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCCS(=O)(=O)[O-])C=C1Oc2ccc3ccccc3c2C1CCCS(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

The InChIKey is KPLKLBVNTLIUIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H32ClNO7S3.Na/c1-2-21(19-30-33(15-5-6-16-42(34,35)36)26-20-23(32)12-14-29(26)41-30)18-28-25(10-7-17-43(37,38)39)31-24-9-4-3-8-22(24)11-13-27(31)40-28;/h3-4,8-9,11-14,18-20,25H,2,5-7,10,15-17H2,1H3,(H-,34,35,36,37,38,39);/q;+1/p-1.

What are the key properties of sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 684.23 g/mol, XLogP of 3.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 58817133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).