sodium 2-[dodecanoyl(methyl)amino]ethanesulfonate

C15H30NNaO4S — CID 23700085

IUPACsodium 2-[dodecanoyl(methyl)amino]ethanesulfonate
SMILESCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H31NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-15(17)16(2)13-14-21(18,19)20;/h3-14H2,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyCAVXVRQDZKMZDB-UHFFFAOYSA-M
MW343.47 g/mol
LogP-0.09
Rot. Bonds13

About sodium 2-[dodecanoyl(methyl)amino]ethanesulfonate

sodium 2-[dodecanoyl(methyl)amino]ethanesulfonate (PubChem CID 23700085) has the molecular formula C15H30NNaO4S and a molecular weight of 343.47 g/mol. Its IUPAC name is sodium 2-[dodecanoyl(methyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[dodecanoyl(methyl)amino]ethanesulfonate
PubChem CID23700085
Molecular FormulaC15H30NNaO4S
Molecular Weight343.47 g/mol
Exact Mass343.18
IUPAC Namesodium 2-[dodecanoyl(methyl)amino]ethanesulfonate
SMILESCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H31NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-15(17)16(2)13-14-21(18,19)20;/h3-14H2,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyCAVXVRQDZKMZDB-UHFFFAOYSA-M
XLogP-0.09
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 5-0.09
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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Frequently Asked Questions

What is the IUPAC name of sodium 2-[dodecanoyl(methyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[dodecanoyl(methyl)amino]ethanesulfonate (CID 23700085) is sodium 2-[dodecanoyl(methyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[dodecanoyl(methyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[dodecanoyl(methyl)amino]ethanesulfonate is CCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[dodecanoyl(methyl)amino]ethanesulfonate?
The InChIKey is CAVXVRQDZKMZDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H31NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-15(17)16(2)13-14-21(18,19)20;/h3-14H2,1-2H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[dodecanoyl(methyl)amino]ethanesulfonate?
sodium 2-[dodecanoyl(methyl)amino]ethanesulfonate has a molecular weight of 343.47 g/mol, XLogP of -0.09, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[dodecanoyl(methyl)amino]ethanesulfonate is sourced from PubChem (CID 23700085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).