[methyl(octadecanoyl)amino]methanesulfonic acid

C20H41NO4S — CID 20615725

IUPAC[methyl(octadecanoyl)amino]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C)CS(=O)(=O)O
InChIInChI=1S/C20H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)21(2)19-26(23,24)25/h3-19H2,1-2H3,(H,23,24,25)
InChIKeySAUMKZBEXNKATK-UHFFFAOYSA-N
MW391.62 g/mol
LogP5.55
Rot. Bonds18

About [methyl(octadecanoyl)amino]methanesulfonic acid

[methyl(octadecanoyl)amino]methanesulfonic acid (PubChem CID 20615725) has the molecular formula C20H41NO4S and a molecular weight of 391.62 g/mol. Its IUPAC name is [methyl(octadecanoyl)amino]methanesulfonic acid.

Molecular Properties

Compound Name[methyl(octadecanoyl)amino]methanesulfonic acid
PubChem CID20615725
Molecular FormulaC20H41NO4S
Molecular Weight391.62 g/mol
Exact Mass391.28
IUPAC Name[methyl(octadecanoyl)amino]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C)CS(=O)(=O)O
InChIInChI=1S/C20H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)21(2)19-26(23,24)25/h3-19H2,1-2H3,(H,23,24,25)
InChIKeySAUMKZBEXNKATK-UHFFFAOYSA-N
XLogP5.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

CID 172678269
CID 172678269
N-methyl-N-octylheptacosanamide
CID 87394998
N-methyl-N-octylnonanamide
CID 140654825
N-decanoyl-N-methyldecanamide
CID 141076390
N,N-dimethyldecanamide;N,N-dimethyloctanamide
CID 155099591
2-[methyl(nonadecanoyl)amino]acetic acid
CID 13318293
4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284668
sodium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283183
calcium bis(2-[methyl(undecanoyl)amino]ethanesulfonate)
CID 101283161
sodium 2-[methyl(octanoyl)amino]ethanesulfonate
CID 71586961
potassium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283185
N-(3-aminopropyl)-N-methyldecanamide
CID 65447774

Frequently Asked Questions

What is the IUPAC name of [methyl(octadecanoyl)amino]methanesulfonic acid?
The IUPAC name of [methyl(octadecanoyl)amino]methanesulfonic acid (CID 20615725) is [methyl(octadecanoyl)amino]methanesulfonic acid.
What is the SMILES notation for [methyl(octadecanoyl)amino]methanesulfonic acid?
The canonical SMILES for [methyl(octadecanoyl)amino]methanesulfonic acid is CCCCCCCCCCCCCCCCCC(=O)N(C)CS(=O)(=O)O.
What is the InChIKey of [methyl(octadecanoyl)amino]methanesulfonic acid?
The InChIKey is SAUMKZBEXNKATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)21(2)19-26(23,24)25/h3-19H2,1-2H3,(H,23,24,25).
What are the key properties of [methyl(octadecanoyl)amino]methanesulfonic acid?
[methyl(octadecanoyl)amino]methanesulfonic acid has a molecular weight of 391.62 g/mol, XLogP of 5.55, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(octadecanoyl)amino]methanesulfonic acid is sourced from PubChem (CID 20615725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).