[(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium

C20H42NO2+ — CID 70678614

IUPAC[(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO
InChIInChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/p+1/t19-/m0/s1
InChIKeyFVOLNXKBISLPQY-IBGZPJMESA-O
MW328.56 g/mol
LogP4.42
Rot. Bonds18

About [(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium

[(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium (PubChem CID 70678614) has the molecular formula C20H42NO2+ and a molecular weight of 328.56 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium
PubChem CID70678614
Molecular FormulaC20H42NO2+
Molecular Weight328.56 g/mol
Exact Mass328.32
IUPAC Name[(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO
InChIInChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/p+1/t19-/m0/s1
InChIKeyFVOLNXKBISLPQY-IBGZPJMESA-O
XLogP4.42
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.56
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-oxooctadecan-2-yl]azanium chloride
CID 158532608
2-amino-1-hydroxyoctadecan-3-one
CID 631
13-pentadecylheptacosane-12,14-dione
CID 141100144
(3S)-1,2,3-trihydroxynonadecan-4-one
CID 87183242
(2R)-2-amino-1-hydroxyoctadecan-3-one;hydrochloride
CID 56846070
(2R,3R)-1,2,3-trihydroxynonadecan-4-one
CID 129379361
(2R,3S)-1,2,3-trihydroxynonadecan-4-one
CID 129379360
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
15-hydroxyoctacosan-14-one
CID 11270216
(9R)-9-hydroxyhexadecan-8-one
CID 97045448

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium?
The IUPAC name of [(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium (CID 70678614) is [(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium?
The canonical SMILES for [(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium is CCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO.
What is the InChIKey of [(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium?
The InChIKey is FVOLNXKBISLPQY-IBGZPJMESA-O. The full InChI is InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/p+1/t19-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium?
[(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium has a molecular weight of 328.56 g/mol, XLogP of 4.42, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium is sourced from PubChem (CID 70678614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).