methyl sulfate;trimethyl(3-oxotetradecyl)azanium

C18H39NO5S — CID 156768966

IUPACmethyl sulfate;trimethyl(3-oxotetradecyl)azanium
SMILESCCCCCCCCCCCC(=O)CC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C17H36NO.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(2,3)4;1-5-6(2,3)4/h5-16H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRAKQDUIMEXPAMH-UHFFFAOYSA-M
MW381.58 g/mol
LogP3.67
Rot. Bonds14

About methyl sulfate;trimethyl(3-oxotetradecyl)azanium

methyl sulfate;trimethyl(3-oxotetradecyl)azanium (PubChem CID 156768966) has the molecular formula C18H39NO5S and a molecular weight of 381.58 g/mol. Its IUPAC name is methyl sulfate;trimethyl(3-oxotetradecyl)azanium.

Molecular Properties

Compound Namemethyl sulfate;trimethyl(3-oxotetradecyl)azanium
PubChem CID156768966
Molecular FormulaC18H39NO5S
Molecular Weight381.58 g/mol
Exact Mass381.25
IUPAC Namemethyl sulfate;trimethyl(3-oxotetradecyl)azanium
SMILESCCCCCCCCCCCC(=O)CC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C17H36NO.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(2,3)4;1-5-6(2,3)4/h5-16H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRAKQDUIMEXPAMH-UHFFFAOYSA-M
XLogP3.67
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.58
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

bis(trimethyl(3-oxooctadecyl)azanium);sulfate
CID 175158214
azane;methyl sulfate;trimethyl(tetradecyl)azanium
CID 172859369
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate
CID 141238629
hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium
CID 87410901
octacosan-8-one
CID 86052342
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
hydroxy-dimethyl-(3-oxoicosyl)azanium chloride
CID 141024036
pentacosane-7,19-dione
CID 139254510
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888

Frequently Asked Questions

What is the IUPAC name of methyl sulfate;trimethyl(3-oxotetradecyl)azanium?
The IUPAC name of methyl sulfate;trimethyl(3-oxotetradecyl)azanium (CID 156768966) is methyl sulfate;trimethyl(3-oxotetradecyl)azanium.
What is the SMILES notation for methyl sulfate;trimethyl(3-oxotetradecyl)azanium?
The canonical SMILES for methyl sulfate;trimethyl(3-oxotetradecyl)azanium is CCCCCCCCCCCC(=O)CC[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;trimethyl(3-oxotetradecyl)azanium?
The InChIKey is RAKQDUIMEXPAMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36NO.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(2,3)4;1-5-6(2,3)4/h5-16H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;trimethyl(3-oxotetradecyl)azanium?
methyl sulfate;trimethyl(3-oxotetradecyl)azanium has a molecular weight of 381.58 g/mol, XLogP of 3.67, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;trimethyl(3-oxotetradecyl)azanium is sourced from PubChem (CID 156768966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).