2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid

C21H41NO4S — CID 7349

IUPAC2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)O
InChIInChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)
InChIKeyGXJQMKFJQFGQKV-UHFFFAOYSA-N
MW403.63 g/mol
LogP5.37
Rot. Bonds18

About 2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid

2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid (PubChem CID 7349) has the molecular formula C21H41NO4S and a molecular weight of 403.63 g/mol. Its IUPAC name is 2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid
PubChem CID7349
Molecular FormulaC21H41NO4S
Molecular Weight403.63 g/mol
Exact Mass403.28
IUPAC Name2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)O
InChIInChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)
InChIKeyGXJQMKFJQFGQKV-UHFFFAOYSA-N
XLogP5.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Methyl-N-oleoyltaurine
CID 6857837
Sodium N-methyl-N-oleoyltaurate
CID 23664721
2-(((5Z,8Z,11Z,14Z)-1-Oxo-5,8,11,14-eicosatetraen-1-yl)amino)ethanesulfonic acid
CID 42607331
N-Oleoyl taurine
CID 6437033
N-Nervonoyl Taurine
CID 71684549
Sodium 2-oleamido-1-ethanesulfonate
CID 23665636
Sodium linoleoyl methyl taurate
CID 23712984
N-Linoleoyl taurine
CID 52922081
Potassium oleylmethyltauride
CID 87445014
N-oleoyltaurine(1-)
CID 145944429
N-nervonoyltaurine(1-)
CID 145944466
2-(Icosa-5,8,11,14-tetraenoylamino)ethanesulfonic acid
CID 53442597

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid (CID 7349) is 2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid is CCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)O.
What is the InChIKey of 2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid?
The InChIKey is GXJQMKFJQFGQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid?
2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid has a molecular weight of 403.63 g/mol, XLogP of 5.37, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(octadec-9-enoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 7349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).