bis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate

C38H32N2O10S4 — CID 139067096

IUPACbis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate
SMILESO.O.O=C([O-])c1ccccc1SSc1ccccc1C(=O)O.O=C([O-])c1ccccc1SSc1ccccc1C(=O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/2C14H10O4S2.C10H8N2.2H2O/c2*15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h2*1-8H,(H,15,16)(H,17,18);1-8H;2*1H2
InChIKeyHUAGJSAKILZUOE-UHFFFAOYSA-N
MW804.95 g/mol
LogP4.43
Rot. Bonds11

About bis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate

bis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate (PubChem CID 139067096) has the molecular formula C38H32N2O10S4 and a molecular weight of 804.95 g/mol. Its IUPAC name is bis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate.

Molecular Properties

Compound Namebis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate
PubChem CID139067096
Molecular FormulaC38H32N2O10S4
Molecular Weight804.95 g/mol
Exact Mass804.09
IUPAC Namebis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate
SMILESO.O.O=C([O-])c1ccccc1SSc1ccccc1C(=O)O.O=C([O-])c1ccccc1SSc1ccccc1C(=O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/2C14H10O4S2.C10H8N2.2H2O/c2*15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h2*1-8H,(H,15,16)(H,17,18);1-8H;2*1H2
InChIKeyHUAGJSAKILZUOE-UHFFFAOYSA-N
XLogP4.43
TPSA246.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.95
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?
The IUPAC name of bis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate (CID 139067096) is bis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate.
What is the SMILES notation for bis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?
The canonical SMILES for bis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate is O.O.O=C([O-])c1ccccc1SSc1ccccc1C(=O)O.O=C([O-])c1ccccc1SSc1ccccc1C(=O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1.
What is the InChIKey of bis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?
The InChIKey is HUAGJSAKILZUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10O4S2.C10H8N2.2H2O/c2*15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h2*1-8H,(H,15,16)(H,17,18);1-8H;2*1H2.
What are the key properties of bis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?
bis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate has a molecular weight of 804.95 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(2-carboxyphenyl)disulfanyl]benzoate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate is sourced from PubChem (CID 139067096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).