3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate

C38H81NO4S — CID 173344410

IUPAC3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCC(CC)(CCCCCCCCCCCCCCCC)C(C)N.COS(=O)(=O)O
InChIInChI=1S/C37H77N.CH4O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(7-3,36(4)38)35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-5-6(2,3)4/h36H,5-35,38H2,1-4H3;1H3,(H,2,3,4)
InChIKeyVCJKBBWLJBRCEK-UHFFFAOYSA-N
MW648.14 g/mol
LogP12.91
Rot. Bonds33

About 3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate

3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate (PubChem CID 173344410) has the molecular formula C38H81NO4S and a molecular weight of 648.14 g/mol. Its IUPAC name is 3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate.

Molecular Properties

Compound Name3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate
PubChem CID173344410
Molecular FormulaC38H81NO4S
Molecular Weight648.14 g/mol
Exact Mass647.59
IUPAC Name3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCC(CC)(CCCCCCCCCCCCCCCC)C(C)N.COS(=O)(=O)O
InChIInChI=1S/C37H77N.CH4O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(7-3,36(4)38)35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-5-6(2,3)4/h36H,5-35,38H2,1-4H3;1H3,(H,2,3,4)
InChIKeyVCJKBBWLJBRCEK-UHFFFAOYSA-N
XLogP12.91
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.14
LogP ≤ 512.91
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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Related Compounds

methyl hydrogen sulfate;2-methylnonadecan-2-amine
CID 173392018
methyl hydrogen sulfate;octadecan-1-amine
CID 173395931
methyl hydrogen sulfate;pentan-1-amine
CID 173267345
3,3-diethyl-2-methyldodecane
CID 151072312
magnesium;4,4-diethyl-3-sulfooxycarbonylnonanoic acid;hydride
CID 173421766
2,2-diethyloctane-1,1-diol
CID 18324063
5-ethyl-5-propan-2-yltetradecane
CID 123207557
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate
CID 173013428
2-aminodecane-3,3-diol
CID 146523867
8-heptylpentadecan-8-amine;sulfuric acid
CID 173205041
13-dodecylpentacosan-13-amine;sulfuric acid
CID 173210525

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate?
The IUPAC name of 3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate (CID 173344410) is 3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate.
What is the SMILES notation for 3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate?
The canonical SMILES for 3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate is CCCCCCCCCCCCCCCCC(CC)(CCCCCCCCCCCCCCCC)C(C)N.COS(=O)(=O)O.
What is the InChIKey of 3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate?
The InChIKey is VCJKBBWLJBRCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77N.CH4O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(7-3,36(4)38)35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-5-6(2,3)4/h36H,5-35,38H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of 3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate?
3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate has a molecular weight of 648.14 g/mol, XLogP of 12.91, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate is sourced from PubChem (CID 173344410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).