4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium

C30H45NO4S2 — CID 139744999

IUPAC4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccc(SSc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H36N.C14H10O4S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h5-16H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyFMGFVSBRRSXOQN-UHFFFAOYSA-M
MW547.83 g/mol
LogP7.55
Rot. Bonds17

About 4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium

4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium (PubChem CID 139744999) has the molecular formula C30H45NO4S2 and a molecular weight of 547.83 g/mol. Its IUPAC name is 4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium.

Molecular Properties

Compound Name4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
PubChem CID139744999
Molecular FormulaC30H45NO4S2
Molecular Weight547.83 g/mol
Exact Mass547.28
IUPAC Name4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccc(SSc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H36N.C14H10O4S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h5-16H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyFMGFVSBRRSXOQN-UHFFFAOYSA-M
XLogP7.55
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.83
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium)
CID 139744993
4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium
CID 139912052
4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium
CID 139912071
4-methylbenzoate;tetrabutylazanium
CID 66598661
azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate
CID 174634145
4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium
CID 159568803
4-tert-butylbenzoic acid;tetrabutylazanium
CID 66598931
zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate
CID 18948119
4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
CID 67856178
4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium
CID 90892831
acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate
CID 175553455
4-(4-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856292

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium?
The IUPAC name of 4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium (CID 139744999) is 4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium.
What is the SMILES notation for 4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium?
The canonical SMILES for 4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccc(SSc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium?
The InChIKey is FMGFVSBRRSXOQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C14H10O4S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h5-16H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1.
What are the key properties of 4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium?
4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium has a molecular weight of 547.83 g/mol, XLogP of 7.55, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium is sourced from PubChem (CID 139744999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).