2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate

C29H55NO4S — CID 134261143

IUPAC2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCO.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H48NO.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22-24;1-6-2-4-7(5-3-6)11(8,9)10/h24H,4-22H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFGOXZXGZJVUROO-UHFFFAOYSA-M
MW513.83 g/mol
LogP7.22
Rot. Bonds20

About 2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate

2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate (PubChem CID 134261143) has the molecular formula C29H55NO4S and a molecular weight of 513.83 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate
PubChem CID134261143
Molecular FormulaC29H55NO4S
Molecular Weight513.83 g/mol
Exact Mass513.39
IUPAC Name2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCO.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H48NO.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22-24;1-6-2-4-7(5-3-6)11(8,9)10/h24H,4-22H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFGOXZXGZJVUROO-UHFFFAOYSA-M
XLogP7.22
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.83
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate?
The IUPAC name of 2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate (CID 134261143) is 2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCO.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate?
The InChIKey is FGOXZXGZJVUROO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48NO.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22-24;1-6-2-4-7(5-3-6)11(8,9)10/h24H,4-22H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate?
2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate has a molecular weight of 513.83 g/mol, XLogP of 7.22, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-octadecylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 134261143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).