decyl(trimethyl)azanium;hexadecyl sulfate

C29H63NO4S — CID 22145052

IUPACdecyl(trimethyl)azanium;hexadecyl sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C16H34O4S.C13H30N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-5-6-7-8-9-10-11-12-13-14(2,3)4/h2-16H2,1H3,(H,17,18,19);5-13H2,1-4H3/q;+1/p-1
InChIKeyYUVKGHWXDDDSOW-UHFFFAOYSA-M
MW521.89 g/mol
LogP8.78
Rot. Bonds25

About decyl(trimethyl)azanium;hexadecyl sulfate

decyl(trimethyl)azanium;hexadecyl sulfate (PubChem CID 22145052) has the molecular formula C29H63NO4S and a molecular weight of 521.89 g/mol. Its IUPAC name is decyl(trimethyl)azanium;hexadecyl sulfate.

Molecular Properties

Compound Namedecyl(trimethyl)azanium;hexadecyl sulfate
PubChem CID22145052
Molecular FormulaC29H63NO4S
Molecular Weight521.89 g/mol
Exact Mass521.45
IUPAC Namedecyl(trimethyl)azanium;hexadecyl sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C16H34O4S.C13H30N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-5-6-7-8-9-10-11-12-13-14(2,3)4/h2-16H2,1H3,(H,17,18,19);5-13H2,1-4H3/q;+1/p-1
InChIKeyYUVKGHWXDDDSOW-UHFFFAOYSA-M
XLogP8.78
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.89
LogP ≤ 58.78
H-Bond Donors ≤ 50
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze decyl(trimethyl)azanium;hexadecyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decyl(trimethyl)azanium;dodecyl sulfate
CID 87665882
dodecyl sulfate;gadolinium(3+)
CID 102378284
potassium decyl sulfate
CID 23673657
calcium nonyl sulfate
CID 101286747
cobalt(2+);dodecyl sulfate
CID 87268751
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
copper(1+);dodecyl sulfate
CID 174360133
disodium bis(hexadecyl sulfate)
CID 10394875
magnesium bis(tricosyl sulfate)
CID 101286759
zinc octyl sulfate
CID 139716471

Frequently Asked Questions

What is the IUPAC name of decyl(trimethyl)azanium;hexadecyl sulfate?
The IUPAC name of decyl(trimethyl)azanium;hexadecyl sulfate (CID 22145052) is decyl(trimethyl)azanium;hexadecyl sulfate.
What is the SMILES notation for decyl(trimethyl)azanium;hexadecyl sulfate?
The canonical SMILES for decyl(trimethyl)azanium;hexadecyl sulfate is CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)C.
What is the InChIKey of decyl(trimethyl)azanium;hexadecyl sulfate?
The InChIKey is YUVKGHWXDDDSOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34O4S.C13H30N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-5-6-7-8-9-10-11-12-13-14(2,3)4/h2-16H2,1H3,(H,17,18,19);5-13H2,1-4H3/q;+1/p-1.
What are the key properties of decyl(trimethyl)azanium;hexadecyl sulfate?
decyl(trimethyl)azanium;hexadecyl sulfate has a molecular weight of 521.89 g/mol, XLogP of 8.78, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl(trimethyl)azanium;hexadecyl sulfate is sourced from PubChem (CID 22145052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).