2-[hexanoyl(methyl)amino]ethanesulfonate

C9H18NO4S- — CID 2179685

IUPAC2-[hexanoyl(methyl)amino]ethanesulfonate
SMILESCCCCCC(=O)N(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C9H19NO4S/c1-3-4-5-6-9(11)10(2)7-8-15(12,13)14/h3-8H2,1-2H3,(H,12,13,14)/p-1
InChIKeyNGUDQJLZWDVULO-UHFFFAOYSA-M
MW236.31 g/mol
LogP0.57
Rot. Bonds7

About 2-[hexanoyl(methyl)amino]ethanesulfonate

2-[hexanoyl(methyl)amino]ethanesulfonate (PubChem CID 2179685) has the molecular formula C9H18NO4S- and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[hexanoyl(methyl)amino]ethanesulfonate.

Molecular Properties

Compound Name2-[hexanoyl(methyl)amino]ethanesulfonate
PubChem CID2179685
Molecular FormulaC9H18NO4S-
Molecular Weight236.31 g/mol
Exact Mass236.10
IUPAC Name2-[hexanoyl(methyl)amino]ethanesulfonate
SMILESCCCCCC(=O)N(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C9H19NO4S/c1-3-4-5-6-9(11)10(2)7-8-15(12,13)14/h3-8H2,1-2H3,(H,12,13,14)/p-1
InChIKeyNGUDQJLZWDVULO-UHFFFAOYSA-M
XLogP0.57
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

calcium bis(2-[methyl(undecanoyl)amino]ethanesulfonate)
CID 101283161
sodium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283183
sodium 2-[methyl(octanoyl)amino]ethanesulfonate
CID 71586961
potassium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283185
potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate
CID 101283795
calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)
CID 101283796
potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate
CID 101283747
potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
CID 101283664
sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate
CID 101284491
calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)
CID 101284445
sodium 4-[heptadecanoyl(methyl)amino]butane-1-sulfonate
CID 101284472
CID 172678269
CID 172678269

Frequently Asked Questions

What is the IUPAC name of 2-[hexanoyl(methyl)amino]ethanesulfonate?
The IUPAC name of 2-[hexanoyl(methyl)amino]ethanesulfonate (CID 2179685) is 2-[hexanoyl(methyl)amino]ethanesulfonate.
What is the SMILES notation for 2-[hexanoyl(methyl)amino]ethanesulfonate?
The canonical SMILES for 2-[hexanoyl(methyl)amino]ethanesulfonate is CCCCCC(=O)N(C)CCS(=O)(=O)[O-].
What is the InChIKey of 2-[hexanoyl(methyl)amino]ethanesulfonate?
The InChIKey is NGUDQJLZWDVULO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NO4S/c1-3-4-5-6-9(11)10(2)7-8-15(12,13)14/h3-8H2,1-2H3,(H,12,13,14)/p-1.
What are the key properties of 2-[hexanoyl(methyl)amino]ethanesulfonate?
2-[hexanoyl(methyl)amino]ethanesulfonate has a molecular weight of 236.31 g/mol, XLogP of 0.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexanoyl(methyl)amino]ethanesulfonate is sourced from PubChem (CID 2179685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).