hexadecyl-dimethyl-(4-sulfooxybutyl)azanium

C22H48NO4S+ — CID 14625597

IUPAChexadecyl-dimethyl-(4-sulfooxybutyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCCOS(=O)(=O)O
InChIInChI=1S/C22H47NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(2,3)21-18-19-22-27-28(24,25)26/h4-22H2,1-3H3/p+1
InChIKeyPKXZLPWVIXPZCQ-UHFFFAOYSA-O
MW422.70 g/mol
LogP6.14
Rot. Bonds21

About hexadecyl-dimethyl-(4-sulfooxybutyl)azanium

hexadecyl-dimethyl-(4-sulfooxybutyl)azanium (PubChem CID 14625597) has the molecular formula C22H48NO4S+ and a molecular weight of 422.70 g/mol. Its IUPAC name is hexadecyl-dimethyl-(4-sulfooxybutyl)azanium.

Molecular Properties

Compound Namehexadecyl-dimethyl-(4-sulfooxybutyl)azanium
PubChem CID14625597
Molecular FormulaC22H48NO4S+
Molecular Weight422.70 g/mol
Exact Mass422.33
IUPAC Namehexadecyl-dimethyl-(4-sulfooxybutyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCCOS(=O)(=O)O
InChIInChI=1S/C22H47NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(2,3)21-18-19-22-27-28(24,25)26/h4-22H2,1-3H3/p+1
InChIKeyPKXZLPWVIXPZCQ-UHFFFAOYSA-O
XLogP6.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
azanium decyl hydrogen sulfate
CID 21115891
CID 170845374
CID 170845374
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734
butyl hydrogen sulfate;heptane
CID 175360663

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-(4-sulfooxybutyl)azanium?
The IUPAC name of hexadecyl-dimethyl-(4-sulfooxybutyl)azanium (CID 14625597) is hexadecyl-dimethyl-(4-sulfooxybutyl)azanium.
What is the SMILES notation for hexadecyl-dimethyl-(4-sulfooxybutyl)azanium?
The canonical SMILES for hexadecyl-dimethyl-(4-sulfooxybutyl)azanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCCCOS(=O)(=O)O.
What is the InChIKey of hexadecyl-dimethyl-(4-sulfooxybutyl)azanium?
The InChIKey is PKXZLPWVIXPZCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H47NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(2,3)21-18-19-22-27-28(24,25)26/h4-22H2,1-3H3/p+1.
What are the key properties of hexadecyl-dimethyl-(4-sulfooxybutyl)azanium?
hexadecyl-dimethyl-(4-sulfooxybutyl)azanium has a molecular weight of 422.70 g/mol, XLogP of 6.14, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-(4-sulfooxybutyl)azanium is sourced from PubChem (CID 14625597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).