dimethyl sulfate;octadecan-1-amine

C20H45NO4S — CID 174658904

IUPACdimethyl sulfate;octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN.COS(=O)(=O)OC
InChIInChI=1S/C18H39N.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-7(3,4)6-2/h2-19H2,1H3;1-2H3
InChIKeySFENUHOIQMSEJI-UHFFFAOYSA-N
MW395.65 g/mol
LogP5.73
Rot. Bonds18

About dimethyl sulfate;octadecan-1-amine

dimethyl sulfate;octadecan-1-amine (PubChem CID 174658904) has the molecular formula C20H45NO4S and a molecular weight of 395.65 g/mol. Its IUPAC name is dimethyl sulfate;octadecan-1-amine.

Molecular Properties

Compound Namedimethyl sulfate;octadecan-1-amine
PubChem CID174658904
Molecular FormulaC20H45NO4S
Molecular Weight395.65 g/mol
Exact Mass395.31
IUPAC Namedimethyl sulfate;octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN.COS(=O)(=O)OC
InChIInChI=1S/C18H39N.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-7(3,4)6-2/h2-19H2,1H3;1-2H3
InChIKeySFENUHOIQMSEJI-UHFFFAOYSA-N
XLogP5.73
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.65
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl hydrogen sulfate;octadecan-1-amine
CID 173395931
methyl hydrogen sulfate;pentan-1-amine
CID 173267345
bis(nonan-1-amine);sulfuric acid
CID 3055201
bis(nonan-1-amine);sulfate
CID 21153128
tridecan-1-amine;undecan-1-amine
CID 23045943
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
dotetracontan-1-amine
CID 14550497
azane;dodecan-1-amine;sulfuric acid
CID 173110292
decan-1-amine;dihydrochloride
CID 172731620
copper;hexan-1-amine
CID 87269039

Frequently Asked Questions

What is the IUPAC name of dimethyl sulfate;octadecan-1-amine?
The IUPAC name of dimethyl sulfate;octadecan-1-amine (CID 174658904) is dimethyl sulfate;octadecan-1-amine.
What is the SMILES notation for dimethyl sulfate;octadecan-1-amine?
The canonical SMILES for dimethyl sulfate;octadecan-1-amine is CCCCCCCCCCCCCCCCCCN.COS(=O)(=O)OC.
What is the InChIKey of dimethyl sulfate;octadecan-1-amine?
The InChIKey is SFENUHOIQMSEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-7(3,4)6-2/h2-19H2,1H3;1-2H3.
What are the key properties of dimethyl sulfate;octadecan-1-amine?
dimethyl sulfate;octadecan-1-amine has a molecular weight of 395.65 g/mol, XLogP of 5.73, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl sulfate;octadecan-1-amine is sourced from PubChem (CID 174658904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).