2-hexadecylnonadecylazanium;methyl sulfate

C36H77NO4S — CID 18506356

IUPAC2-hexadecylnonadecylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC(C[NH3+])CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C35H73N.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(34-36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h35H,3-34,36H2,1-2H3;1H3,(H,2,3,4)
InChIKeyPHZSAJIOAGXXLJ-UHFFFAOYSA-N
MW620.08 g/mol
LogP11.07
Rot. Bonds33

About 2-hexadecylnonadecylazanium;methyl sulfate

2-hexadecylnonadecylazanium;methyl sulfate (PubChem CID 18506356) has the molecular formula C36H77NO4S and a molecular weight of 620.08 g/mol. Its IUPAC name is 2-hexadecylnonadecylazanium;methyl sulfate.

Molecular Properties

Compound Name2-hexadecylnonadecylazanium;methyl sulfate
PubChem CID18506356
Molecular FormulaC36H77NO4S
Molecular Weight620.08 g/mol
Exact Mass619.56
IUPAC Name2-hexadecylnonadecylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC(C[NH3+])CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C35H73N.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(34-36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h35H,3-34,36H2,1-2H3;1H3,(H,2,3,4)
InChIKeyPHZSAJIOAGXXLJ-UHFFFAOYSA-N
XLogP11.07
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.08
LogP ≤ 511.07
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 2-hexadecylnonadecylazanium;methyl sulfate?
The IUPAC name of 2-hexadecylnonadecylazanium;methyl sulfate (CID 18506356) is 2-hexadecylnonadecylazanium;methyl sulfate.
What is the SMILES notation for 2-hexadecylnonadecylazanium;methyl sulfate?
The canonical SMILES for 2-hexadecylnonadecylazanium;methyl sulfate is CCCCCCCCCCCCCCCCCC(C[NH3+])CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of 2-hexadecylnonadecylazanium;methyl sulfate?
The InChIKey is PHZSAJIOAGXXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H73N.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(34-36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h35H,3-34,36H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-hexadecylnonadecylazanium;methyl sulfate?
2-hexadecylnonadecylazanium;methyl sulfate has a molecular weight of 620.08 g/mol, XLogP of 11.07, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylnonadecylazanium;methyl sulfate is sourced from PubChem (CID 18506356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).