azane;N,N-dimethylmethanamine;octadecyl methanesulfonate

C22H52N2O3S — CID 174627286

IUPACazane;N,N-dimethylmethanamine;octadecyl methanesulfonate
SMILESCCCCCCCCCCCCCCCCCCOS(C)(=O)=O.CN(C)C.N
InChIInChI=1S/C19H40O3S.C3H9N.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(2,20)21;1-4(2)3;/h3-19H2,1-2H3;1-3H3;1H3
InChIKeyFYSDBGIVGUDGDS-UHFFFAOYSA-N
MW424.74 g/mol
LogP6.56
Rot. Bonds18

About azane;N,N-dimethylmethanamine;octadecyl methanesulfonate

azane;N,N-dimethylmethanamine;octadecyl methanesulfonate (PubChem CID 174627286) has the molecular formula C22H52N2O3S and a molecular weight of 424.74 g/mol. Its IUPAC name is azane;N,N-dimethylmethanamine;octadecyl methanesulfonate.

Molecular Properties

Compound Nameazane;N,N-dimethylmethanamine;octadecyl methanesulfonate
PubChem CID174627286
Molecular FormulaC22H52N2O3S
Molecular Weight424.74 g/mol
Exact Mass424.37
IUPAC Nameazane;N,N-dimethylmethanamine;octadecyl methanesulfonate
SMILESCCCCCCCCCCCCCCCCCCOS(C)(=O)=O.CN(C)C.N
InChIInChI=1S/C19H40O3S.C3H9N.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(2,20)21;1-4(2)3;/h3-19H2,1-2H3;1-3H3;1H3
InChIKeyFYSDBGIVGUDGDS-UHFFFAOYSA-N
XLogP6.56
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.74
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methane;pentyl methanesulfonate
CID 158804088
azane;N,N-dimethylmethanamine;octyl hydrogen sulfate
CID 174666846
icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632
2-(2-hexadecoxyethoxy)ethyl methanesulfonate
CID 174987628
[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
8-ethoxyoctyl methanesulfonate
CID 139711328
dec-4-enyl methanesulfonate
CID 123139134
1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate
CID 157496214

Frequently Asked Questions

What is the IUPAC name of azane;N,N-dimethylmethanamine;octadecyl methanesulfonate?
The IUPAC name of azane;N,N-dimethylmethanamine;octadecyl methanesulfonate (CID 174627286) is azane;N,N-dimethylmethanamine;octadecyl methanesulfonate.
What is the SMILES notation for azane;N,N-dimethylmethanamine;octadecyl methanesulfonate?
The canonical SMILES for azane;N,N-dimethylmethanamine;octadecyl methanesulfonate is CCCCCCCCCCCCCCCCCCOS(C)(=O)=O.CN(C)C.N.
What is the InChIKey of azane;N,N-dimethylmethanamine;octadecyl methanesulfonate?
The InChIKey is FYSDBGIVGUDGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O3S.C3H9N.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(2,20)21;1-4(2)3;/h3-19H2,1-2H3;1-3H3;1H3.
What are the key properties of azane;N,N-dimethylmethanamine;octadecyl methanesulfonate?
azane;N,N-dimethylmethanamine;octadecyl methanesulfonate has a molecular weight of 424.74 g/mol, XLogP of 6.56, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;N,N-dimethylmethanamine;octadecyl methanesulfonate is sourced from PubChem (CID 174627286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).