azanium 12,12-dimethyltridecyl sulfate

C15H35NO4S — CID 178070015

IUPACazanium 12,12-dimethyltridecyl sulfate
SMILESCC(C)(C)CCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C15H32O4S.H3N/c1-15(2,3)13-11-9-7-5-4-6-8-10-12-14-19-20(16,17)18;/h4-14H2,1-3H3,(H,16,17,18);1H3
InChIKeyLSWHMXAXZKMCNM-UHFFFAOYSA-N
MW325.52 g/mol
LogP4.79
Rot. Bonds12

About azanium 12,12-dimethyltridecyl sulfate

azanium 12,12-dimethyltridecyl sulfate (PubChem CID 178070015) has the molecular formula C15H35NO4S and a molecular weight of 325.52 g/mol. Its IUPAC name is azanium 12,12-dimethyltridecyl sulfate.

Molecular Properties

Compound Nameazanium 12,12-dimethyltridecyl sulfate
PubChem CID178070015
Molecular FormulaC15H35NO4S
Molecular Weight325.52 g/mol
Exact Mass325.23
IUPAC Nameazanium 12,12-dimethyltridecyl sulfate
SMILESCC(C)(C)CCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C15H32O4S.H3N/c1-15(2,3)13-11-9-7-5-4-6-8-10-12-14-19-20(16,17)18;/h4-14H2,1-3H3,(H,16,17,18);1H3
InChIKeyLSWHMXAXZKMCNM-UHFFFAOYSA-N
XLogP4.79
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium nonyl sulfate
CID 101286747
pentaazanium;dodecyl sulfate;ethanolate
CID 140995378
triazanium;dodecyl sulfate;ethanolate
CID 140986247
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
potassium decyl sulfate
CID 23673657
sodium heptacosyl sulfate
CID 155090064
disodium bis(hexadecyl sulfate)
CID 10394875
sodium hexyl sulfate
CID 23678858
copper(1+);dodecyl sulfate
CID 174360133
magnesium bis(tricosyl sulfate)
CID 101286759

Frequently Asked Questions

What is the IUPAC name of azanium 12,12-dimethyltridecyl sulfate?
The IUPAC name of azanium 12,12-dimethyltridecyl sulfate (CID 178070015) is azanium 12,12-dimethyltridecyl sulfate.
What is the SMILES notation for azanium 12,12-dimethyltridecyl sulfate?
The canonical SMILES for azanium 12,12-dimethyltridecyl sulfate is CC(C)(C)CCCCCCCCCCCOS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 12,12-dimethyltridecyl sulfate?
The InChIKey is LSWHMXAXZKMCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O4S.H3N/c1-15(2,3)13-11-9-7-5-4-6-8-10-12-14-19-20(16,17)18;/h4-14H2,1-3H3,(H,16,17,18);1H3.
What are the key properties of azanium 12,12-dimethyltridecyl sulfate?
azanium 12,12-dimethyltridecyl sulfate has a molecular weight of 325.52 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 12,12-dimethyltridecyl sulfate is sourced from PubChem (CID 178070015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).