potassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate

C20H38KNO4S — CID 141282475

IUPACpotassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate
SMILESC=C(CCCCCCCCCCCCCC)C(=O)NC(CC)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C20H39NO4S.K/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)20(22)21-19(5-2)26(23,24)25;/h19H,3-17H2,1-2H3,(H,21,22)(H,23,24,25);/q;+1/p-1
InChIKeyBYJVDJIIGZVSJN-UHFFFAOYSA-M
MW427.69 g/mol
LogP2.04
Rot. Bonds17

About potassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate

potassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate (PubChem CID 141282475) has the molecular formula C20H38KNO4S and a molecular weight of 427.69 g/mol. Its IUPAC name is potassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate
PubChem CID141282475
Molecular FormulaC20H38KNO4S
Molecular Weight427.69 g/mol
Exact Mass427.22
IUPAC Namepotassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate
SMILESC=C(CCCCCCCCCCCCCC)C(=O)NC(CC)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C20H39NO4S.K/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)20(22)21-19(5-2)26(23,24)25;/h19H,3-17H2,1-2H3,(H,21,22)(H,23,24,25);/q;+1/p-1
InChIKeyBYJVDJIIGZVSJN-UHFFFAOYSA-M
XLogP2.04
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.69
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate
CID 87553000
1-(hexadecanoylamino)propane-1-sulfonic acid
CID 156636169
11-methylidenetricosan-12-one
CID 146586592
2-methylidenetridecanamide
CID 22648504
2-methylidenepentadecanamide
CID 57359889
sodium 1-(prop-2-enoylamino)tetradecane-1-sulfonate
CID 141482595
potassium 1-oxoundecane-1-sulfonate
CID 175528830
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
3-methylidenenonan-2-one
CID 3017847
2-methoxydec-1-en-3-one
CID 131862503
strontium (Z)-2-dodecylbut-2-enedioate
CID 140979264
N-chloro-2-methylidenehexanamide
CID 91615542

Frequently Asked Questions

What is the IUPAC name of potassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate?
The IUPAC name of potassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate (CID 141282475) is potassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate.
What is the SMILES notation for potassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate?
The canonical SMILES for potassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate is C=C(CCCCCCCCCCCCCC)C(=O)NC(CC)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate?
The InChIKey is BYJVDJIIGZVSJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H39NO4S.K/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)20(22)21-19(5-2)26(23,24)25;/h19H,3-17H2,1-2H3,(H,21,22)(H,23,24,25);/q;+1/p-1.
What are the key properties of potassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate?
potassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate has a molecular weight of 427.69 g/mol, XLogP of 2.04, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate is sourced from PubChem (CID 141282475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).