bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid

C48H50N2O8S2 — CID 173340923

About bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid

bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid (PubChem CID 173340923) has the molecular formula C48H50N2O8S2 and a molecular weight of 847.07 g/mol. Its IUPAC name is bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid.

Molecular Properties

• Compound Name: bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid
• PubChem CID: 173340923
• Molecular Formula: C48H50N2O8S2
• Molecular Weight: 847.07 g/mol
• Exact Mass: 846.30
• IUPAC Name: bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid
• SMILES: C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.O=C(O)c1ccccc1Sc1ccccc1C(=O)O.O=C([O-])c1ccccc1Sc1ccccc1C(=O)[O-]
• InChI: InChI=1S/2C14H10O4S.2C10H16N/c2*15-13(16)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(17)18;2*1-11(2,3)9-10-7-5-4-6-8-10/h2*1-8H,(H,15,16)(H,17,18);2*4-8H,9H2,1-3H3/q;;2*+1/p-2
• InChIKey: PIXIZMANEODDAI-UHFFFAOYSA-L
• XLogP: 7.58
• TPSA: 154.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.07
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid?

The IUPAC name of bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid (CID 173340923) is bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid.

What is the SMILES notation for bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid?

The canonical SMILES for bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid is C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.O=C(O)c1ccccc1Sc1ccccc1C(=O)O.O=C([O-])c1ccccc1Sc1ccccc1C(=O)[O-].

What is the InChIKey of bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid?

The InChIKey is PIXIZMANEODDAI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H10O4S.2C10H16N/c2*15-13(16)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(17)18;2*1-11(2,3)9-10-7-5-4-6-8-10/h2*1-8H,(H,15,16)(H,17,18);2*4-8H,9H2,1-3H3/q;;2*+1/p-2.

What are the key properties of bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid?

bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid has a molecular weight of 847.07 g/mol, XLogP of 7.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 173340923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).