benzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate

C39H55NO6S — CID 18948192

IUPACbenzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C25H46N.C14H10O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyIKMIQOAITZLCJL-UHFFFAOYSA-M
MW665.94 g/mol
LogP8.33
Rot. Bonds21

About benzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate

benzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate (PubChem CID 18948192) has the molecular formula C39H55NO6S and a molecular weight of 665.94 g/mol. Its IUPAC name is benzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate.

Molecular Properties

Compound Namebenzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate
PubChem CID18948192
Molecular FormulaC39H55NO6S
Molecular Weight665.94 g/mol
Exact Mass665.38
IUPAC Namebenzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C25H46N.C14H10O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyIKMIQOAITZLCJL-UHFFFAOYSA-M
XLogP8.33
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.94
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate?
The IUPAC name of benzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate (CID 18948192) is benzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate.
What is the SMILES notation for benzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate?
The canonical SMILES for benzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate is CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of benzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate?
The InChIKey is IKMIQOAITZLCJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H46N.C14H10O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1.
What are the key properties of benzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate?
benzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate has a molecular weight of 665.94 g/mol, XLogP of 8.33, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-hexadecyl-dimethylazanium;2-(2-carboxyphenyl)sulfonylbenzoate is sourced from PubChem (CID 18948192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).