2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol

C22H51NO6S — CID 174634255

IUPAC2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol
SMILESCCC(C)(N)O.CCCCCCCCCCCCCCCCO.COS(=O)(=O)OC
InChIInChI=1S/C16H34O.C4H11NO.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-4(2,5)6;1-5-7(3,4)6-2/h17H,2-16H2,1H3;6H,3,5H2,1-2H3;1-2H3
InChIKeyMPSGJLOINYRAOO-UHFFFAOYSA-N
MW457.72 g/mol
LogP5.05
Rot. Bonds17

About 2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol

2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol (PubChem CID 174634255) has the molecular formula C22H51NO6S and a molecular weight of 457.72 g/mol. Its IUPAC name is 2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol.

Molecular Properties

Compound Name2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol
PubChem CID174634255
Molecular FormulaC22H51NO6S
Molecular Weight457.72 g/mol
Exact Mass457.34
IUPAC Name2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol
SMILESCCC(C)(N)O.CCCCCCCCCCCCCCCCO.COS(=O)(=O)OC
InChIInChI=1S/C16H34O.C4H11NO.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-4(2,5)6;1-5-7(3,4)6-2/h17H,2-16H2,1H3;6H,3,5H2,1-2H3;1-2H3
InChIKeyMPSGJLOINYRAOO-UHFFFAOYSA-N
XLogP5.05
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.72
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dimethyl sulfate;octadecan-1-amine
CID 174658904
sulfuric acid;tetradecan-1-ol
CID 87699970
bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate
CID 87899809
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
sulfuric acid;tetradecane;tetradecan-1-ol;hydrate
CID 174900097
octan-1-ol;sulfuric acid;zinc
CID 174737842
dodecan-1-ol;sulfane;sulfuric acid
CID 174348674
methyl hydrogen sulfate;2-methylnonadecan-2-amine
CID 173392018
pentan-1-ol;sulfuric acid
CID 87844098
heptan-1-ol;hydrazine
CID 159330416
hexan-1-ol;nonane
CID 175106830
octan-1-ol;pentane-1,5-diol
CID 174867151

Frequently Asked Questions

What is the IUPAC name of 2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol?
The IUPAC name of 2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol (CID 174634255) is 2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol.
What is the SMILES notation for 2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol?
The canonical SMILES for 2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol is CCC(C)(N)O.CCCCCCCCCCCCCCCCO.COS(=O)(=O)OC.
What is the InChIKey of 2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol?
The InChIKey is MPSGJLOINYRAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O.C4H11NO.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-4(2,5)6;1-5-7(3,4)6-2/h17H,2-16H2,1H3;6H,3,5H2,1-2H3;1-2H3.
What are the key properties of 2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol?
2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol has a molecular weight of 457.72 g/mol, XLogP of 5.05, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutan-2-ol;dimethyl sulfate;hexadecan-1-ol is sourced from PubChem (CID 174634255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).