sodium 2-[methyl(octadecyl)amino]ethanesulfonate

C21H44NNaO3S — CID 87283536

IUPACsodium 2-[methyl(octadecyl)amino]ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H45NO3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25;/h3-21H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyHUEYRTBNXPIILD-UHFFFAOYSA-M
MW413.64 g/mol
LogP2.73
Rot. Bonds20

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

sodium 2-[methyl(octadecyl)amino]ethanesulfonate (PubChem CID 87283536) has the molecular formula C21H44NNaO3S and a molecular weight of 413.64 g/mol. Its IUPAC name is sodium 2-[methyl(octadecyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[methyl(octadecyl)amino]ethanesulfonate
PubChem CID87283536
Molecular FormulaC21H44NNaO3S
Molecular Weight413.64 g/mol
Exact Mass413.29
IUPAC Namesodium 2-[methyl(octadecyl)amino]ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H45NO3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25;/h3-21H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyHUEYRTBNXPIILD-UHFFFAOYSA-M
XLogP2.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.64
LogP ≤ 52.73
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'}

Analyze sodium 2-[methyl(octadecyl)amino]ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

silver;sodium;bis(2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate)
CID 159978293
disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate
CID 102207374
sodium dodecane-1-sulfonate
CID 23665726
N-hexadecyl-N-methylicosan-1-amine
CID 21242596
N-methyl-N-octadecyloctadecan-1-amine;N-methyl-N-tetradecyltetradecan-1-amine
CID 172776346
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401
N-methyl-N-tridecyltetradecan-1-amine
CID 87351995
N-methyl-N-octylundecan-1-amine
CID 140654810
N,N'-dimethyl-N,N'-dioctyldecane-1,10-diamine
CID 19772875
N-methyl-N-nonylundecan-1-amine
CID 603442
N-methyl-N-pentacosylpentacosan-1-amine
CID 118952569

Frequently Asked Questions

What is the IUPAC name of sodium 2-[methyl(octadecyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[methyl(octadecyl)amino]ethanesulfonate (CID 87283536) is sodium 2-[methyl(octadecyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[methyl(octadecyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[methyl(octadecyl)amino]ethanesulfonate is CCCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl(octadecyl)amino]ethanesulfonate?
The InChIKey is HUEYRTBNXPIILD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H45NO3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25;/h3-21H2,1-2H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[methyl(octadecyl)amino]ethanesulfonate?
sodium 2-[methyl(octadecyl)amino]ethanesulfonate has a molecular weight of 413.64 g/mol, XLogP of 2.73, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl(octadecyl)amino]ethanesulfonate is sourced from PubChem (CID 87283536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).