2-hexadecylnonadecan-1-amine;methyl hydrogen sulfate

C36H77NO4S — CID 173140173

IUPAC2-hexadecylnonadecan-1-amine;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCC(CN)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
LogP12.13
Rot. Bonds33

About 2-hexadecylnonadecan-1-amine;methyl hydrogen sulfate

2-hexadecylnonadecan-1-amine;methyl hydrogen sulfate (PubChem CID 173140173) has the molecular formula C36H77NO4S and a molecular weight of 620.08 g/mol. Its IUPAC name is 2-hexadecylnonadecan-1-amine;methyl hydrogen sulfate.

Molecular Properties

Compound Name2-hexadecylnonadecan-1-amine;methyl hydrogen sulfate
PubChem CID173140173
Molecular FormulaC36H77NO4S
Molecular Weight620.08 g/mol
Exact Mass619.56
IUPAC Name2-hexadecylnonadecan-1-amine;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCC(CN)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
XLogP12.13
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.08
LogP ≤ 512.13
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexadecylnonadecan-1-amine;methyl hydrogen sulfate?
The IUPAC name of 2-hexadecylnonadecan-1-amine;methyl hydrogen sulfate (CID 173140173) is 2-hexadecylnonadecan-1-amine;methyl hydrogen sulfate.
What is the SMILES notation for 2-hexadecylnonadecan-1-amine;methyl hydrogen sulfate?
The canonical SMILES for 2-hexadecylnonadecan-1-amine;methyl hydrogen sulfate is CCCCCCCCCCCCCCCCCC(CN)CCCCCCCCCCCCCCCC.COS(=O)(=O)O.
What is the InChIKey of 2-hexadecylnonadecan-1-amine;methyl hydrogen 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-hexadecylnonadecan-1-amine;methyl hydrogen sulfate?
2-hexadecylnonadecan-1-amine;methyl hydrogen sulfate has a molecular weight of 620.08 g/mol, XLogP of 12.13, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylnonadecan-1-amine;methyl hydrogen sulfate is sourced from PubChem (CID 173140173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).