hexadecyl(dimethyl)azanium;methyl sulfate

C19H43NO4S — CID 18691732

IUPAChexadecyl(dimethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C18H39N.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3;1-5-6(2,3)4/h4-18H2,1-3H3;1H3,(H,2,3,4)
InChIKeyFCCAXBLVPPYNIZ-UHFFFAOYSA-N
MW381.62 g/mol
LogP3.71
Rot. Bonds16

About hexadecyl(dimethyl)azanium;methyl sulfate

hexadecyl(dimethyl)azanium;methyl sulfate (PubChem CID 18691732) has the molecular formula C19H43NO4S and a molecular weight of 381.62 g/mol. Its IUPAC name is hexadecyl(dimethyl)azanium;methyl sulfate.

Molecular Properties

Compound Namehexadecyl(dimethyl)azanium;methyl sulfate
PubChem CID18691732
Molecular FormulaC19H43NO4S
Molecular Weight381.62 g/mol
Exact Mass381.29
IUPAC Namehexadecyl(dimethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C18H39N.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3;1-5-6(2,3)4/h4-18H2,1-3H3;1H3,(H,2,3,4)
InChIKeyFCCAXBLVPPYNIZ-UHFFFAOYSA-N
XLogP3.71
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.62
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of hexadecyl(dimethyl)azanium;methyl sulfate?
The IUPAC name of hexadecyl(dimethyl)azanium;methyl sulfate (CID 18691732) is hexadecyl(dimethyl)azanium;methyl sulfate.
What is the SMILES notation for hexadecyl(dimethyl)azanium;methyl sulfate?
The canonical SMILES for hexadecyl(dimethyl)azanium;methyl sulfate is CCCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-].
What is the InChIKey of hexadecyl(dimethyl)azanium;methyl sulfate?
The InChIKey is FCCAXBLVPPYNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3;1-5-6(2,3)4/h4-18H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of hexadecyl(dimethyl)azanium;methyl sulfate?
hexadecyl(dimethyl)azanium;methyl sulfate has a molecular weight of 381.62 g/mol, XLogP of 3.71, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(dimethyl)azanium;methyl sulfate is sourced from PubChem (CID 18691732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).