potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride

C16H34KNO4S — CID 174412314

IUPACpotassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride
SMILESCCCCCCCCCCCC(=O)C(CC)(CN)S(=O)(=O)O.[H-].[K+]
InChIInChI=1S/C16H33NO4S.K.H/c1-3-5-6-7-8-9-10-11-12-13-15(18)16(4-2,14-17)22(19,20)21;;/h3-14,17H2,1-2H3,(H,19,20,21);;/q;+1;-1
InChIKeyAXFLCDGGKLSIMD-UHFFFAOYSA-N
MW375.62 g/mol
LogP0.59
Rot. Bonds14

About potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride

potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride (PubChem CID 174412314) has the molecular formula C16H34KNO4S and a molecular weight of 375.62 g/mol. Its IUPAC name is potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride.

Molecular Properties

Compound Namepotassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride
PubChem CID174412314
Molecular FormulaC16H34KNO4S
Molecular Weight375.62 g/mol
Exact Mass375.18
IUPAC Namepotassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride
SMILESCCCCCCCCCCCC(=O)C(CC)(CN)S(=O)(=O)O.[H-].[K+]
InChIInChI=1S/C16H33NO4S.K.H/c1-3-5-6-7-8-9-10-11-12-13-15(18)16(4-2,14-17)22(19,20)21;;/h3-14,17H2,1-2H3,(H,19,20,21);;/q;+1;-1
InChIKeyAXFLCDGGKLSIMD-UHFFFAOYSA-N
XLogP0.59
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.62
LogP ≤ 50.59
H-Bond Donors ≤ 52
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

3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid
CID 87115641
3-(aminomethyl)-3-ethylhexadecan-4-one
CID 116603894
19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid
CID 175238520
3-(aminomethyl)-3-methylhexadecan-4-one
CID 116610959
1-amino-2-hydroxy-2-methyltetradecan-3-one
CID 141154227
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
3-amino-3-methylhexadecan-4-one
CID 116590430
2-amino-2-methylpentadecan-3-one
CID 116560229
lithium;hydride;1-oxooctadecane-1-sulfonic acid
CID 174605626
3-ethyl-3-hydroxydecan-4-one
CID 103446891
2-amino-2-methyloctadecan-3-one
CID 175961283
2-fluoro-2-methyldecan-3-one
CID 14645302

Frequently Asked Questions

What is the IUPAC name of potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride?
The IUPAC name of potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride (CID 174412314) is potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride.
What is the SMILES notation for potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride?
The canonical SMILES for potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride is CCCCCCCCCCCC(=O)C(CC)(CN)S(=O)(=O)O.[H-].[K+].
What is the InChIKey of potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride?
The InChIKey is AXFLCDGGKLSIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO4S.K.H/c1-3-5-6-7-8-9-10-11-12-13-15(18)16(4-2,14-17)22(19,20)21;;/h3-14,17H2,1-2H3,(H,19,20,21);;/q;+1;-1.
What are the key properties of potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride?
potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride has a molecular weight of 375.62 g/mol, XLogP of 0.59, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride is sourced from PubChem (CID 174412314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).