2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate

C36H77NO5S — CID 173013428

IUPAC2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(C)CO.COS(=O)(=O)O
InChIInChI=1S/C35H73NO.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(35(3)34-37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h35,37H,4-34H2,1-3H3;1H3,(H,2,3,4)
InChIKeyUBIYOTQMXBMKII-UHFFFAOYSA-N
MW636.08 g/mol
LogP11.07
Rot. Bonds33

About 2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate

2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate (PubChem CID 173013428) has the molecular formula C36H77NO5S and a molecular weight of 636.08 g/mol. Its IUPAC name is 2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate.

Molecular Properties

Compound Name2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate
PubChem CID173013428
Molecular FormulaC36H77NO5S
Molecular Weight636.08 g/mol
Exact Mass635.55
IUPAC Name2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(C)CO.COS(=O)(=O)O
InChIInChI=1S/C35H73NO.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(35(3)34-37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h35,37H,4-34H2,1-3H3;1H3,(H,2,3,4)
InChIKeyUBIYOTQMXBMKII-UHFFFAOYSA-N
XLogP11.07
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.08
LogP ≤ 511.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate
CID 159321918
methyl hydrogen sulfate;octadecan-1-amine
CID 173395931
methyl hydrogen sulfate;pentan-1-amine
CID 173267345
N-dodecyl-N-propan-2-yltetradecan-1-amine
CID 87516029
dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
CID 167389142
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid
CID 162089252
N-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate
CID 138397380
3-[di(icosyl)amino]butanoic acid
CID 101313989
azane;methyl hydrogen sulfate;trioctylphosphane
CID 174431747
3-(dioctylamino)butanoic acid
CID 101313450
azane;2-[bis(2-hydroxyethyl)amino]tetradecan-1-ol;sulfuric acid
CID 174235324

Frequently Asked Questions

What is the IUPAC name of 2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate?
The IUPAC name of 2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate (CID 173013428) is 2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate.
What is the SMILES notation for 2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate?
The canonical SMILES for 2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(C)CO.COS(=O)(=O)O.
What is the InChIKey of 2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate?
The InChIKey is UBIYOTQMXBMKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H73NO.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(35(3)34-37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h35,37H,4-34H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate?
2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate has a molecular weight of 636.08 g/mol, XLogP of 11.07, 33 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate is sourced from PubChem (CID 173013428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).