sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate

C36H33NNaO4S2+ — CID 59137884

About sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate

sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 59137884) has the molecular formula C36H33NNaO4S2+ and a molecular weight of 630.79 g/mol. Its IUPAC name is sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
• PubChem CID: 59137884
• Molecular Formula: C36H33NNaO4S2+
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.17
• IUPAC Name: sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCC[n+]1c(C=CC=CC2=C3OC(c4ccccc4)=CC(c4ccccc4)=C3CCC2)sc2ccccc21.[Na+]
• InChI: InChI=1S/C36H33NO4S2.Na/c38-43(39,40)25-12-11-24-37-32-21-8-9-22-34(32)42-35(37)23-10-7-18-29-19-13-20-30-31(27-14-3-1-4-15-27)26-33(41-36(29)30)28-16-5-2-6-17-28;/h1-10,14-18,21-23,26H,11-13,19-20,24-25H2;/q;+1
• InChIKey: UWIVELRQWBCPCM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 70.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

The IUPAC name of sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate (CID 59137884) is sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate.

What is the SMILES notation for sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

The canonical SMILES for sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate is O=S(=O)([O-])CCCC[n+]1c(C=CC=CC2=C3OC(c4ccccc4)=CC(c4ccccc4)=C3CCC2)sc2ccccc21.[Na+].

What is the InChIKey of sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

The InChIKey is UWIVELRQWBCPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO4S2.Na/c38-43(39,40)25-12-11-24-37-32-21-8-9-22-34(32)42-35(37)23-10-7-18-29-19-13-20-30-31(27-14-3-1-4-15-27)26-33(41-36(29)30)28-16-5-2-6-17-28;/h1-10,14-18,21-23,26H,11-13,19-20,24-25H2;/q;+1.

What are the key properties of sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 630.79 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 59137884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).