potassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate

C21H44KNO4S — CID 173190770

IUPACpotassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)OC.[H-].[K+]
InChIInChI=1S/C21H43NO4S.K.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20-27(24,25)26-2;;/h3-20H2,1-2H3,(H,22,23);;/q;+1;-1
InChIKeyKWNUUTDIMQDWQL-UHFFFAOYSA-N
MW445.75 g/mol
LogP2.46
Rot. Bonds20

About potassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate

potassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate (PubChem CID 173190770) has the molecular formula C21H44KNO4S and a molecular weight of 445.75 g/mol. Its IUPAC name is potassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate.

Molecular Properties

Compound Namepotassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate
PubChem CID173190770
Molecular FormulaC21H44KNO4S
Molecular Weight445.75 g/mol
Exact Mass445.26
IUPAC Namepotassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)OC.[H-].[K+]
InChIInChI=1S/C21H43NO4S.K.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20-27(24,25)26-2;;/h3-20H2,1-2H3,(H,22,23);;/q;+1;-1
InChIKeyKWNUUTDIMQDWQL-UHFFFAOYSA-N
XLogP2.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.75
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

potassium;hydride;methyl 3-(dodecanoylamino)propanoate
CID 174895394
N-[2-(trimethyl-λ4-sulfanyl)ethyl]octadecanamide
CID 141419716
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
sodium 2-(octadecanoylamino)ethanesulfonate
CID 23664344
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate
CID 174942610
sodium;hydride;N-propyldodecanamide
CID 172999662
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
N-[12-(decanoylamino)dodecyl]decanamide
CID 142735988
N-[4-(docosanoylamino)butyl]docosanamide
CID 87333313

Frequently Asked Questions

What is the IUPAC name of potassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate?
The IUPAC name of potassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate (CID 173190770) is potassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate.
What is the SMILES notation for potassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate?
The canonical SMILES for potassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate is CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)OC.[H-].[K+].
What is the InChIKey of potassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate?
The InChIKey is KWNUUTDIMQDWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO4S.K.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20-27(24,25)26-2;;/h3-20H2,1-2H3,(H,22,23);;/q;+1;-1.
What are the key properties of potassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate?
potassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate has a molecular weight of 445.75 g/mol, XLogP of 2.46, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydride;methyl 2-(octadecanoylamino)ethanesulfonate is sourced from PubChem (CID 173190770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).