hydroxy-dimethyl-(3-oxoicosyl)azanium chloride

C22H46ClNO2 — CID 141024036

IUPAChydroxy-dimethyl-(3-oxoicosyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)O.[Cl-]
InChIInChI=1S/C22H46NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)20-21-23(2,3)25;/h25H,4-21H2,1-3H3;1H/q+1;/p-1
InChIKeyDRBKMQKRLOKKJY-UHFFFAOYSA-M
MW392.07 g/mol
LogP3.68
Rot. Bonds19

About hydroxy-dimethyl-(3-oxoicosyl)azanium chloride

hydroxy-dimethyl-(3-oxoicosyl)azanium chloride (PubChem CID 141024036) has the molecular formula C22H46ClNO2 and a molecular weight of 392.07 g/mol. Its IUPAC name is hydroxy-dimethyl-(3-oxoicosyl)azanium chloride.

Molecular Properties

Compound Namehydroxy-dimethyl-(3-oxoicosyl)azanium chloride
PubChem CID141024036
Molecular FormulaC22H46ClNO2
Molecular Weight392.07 g/mol
Exact Mass391.32
IUPAC Namehydroxy-dimethyl-(3-oxoicosyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)O.[Cl-]
InChIInChI=1S/C22H46NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)20-21-23(2,3)25;/h25H,4-21H2,1-3H3;1H/q+1;/p-1
InChIKeyDRBKMQKRLOKKJY-UHFFFAOYSA-M
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.07
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
bis(trimethyl(3-oxooctadecyl)azanium);sulfate
CID 175158214
ethene;tridecan-7-one
CID 159715360
hydroxy-dimethyl-tetracosylazanium chloride
CID 158718920
octadecan-4-one
CID 551672

Frequently Asked Questions

What is the IUPAC name of hydroxy-dimethyl-(3-oxoicosyl)azanium chloride?
The IUPAC name of hydroxy-dimethyl-(3-oxoicosyl)azanium chloride (CID 141024036) is hydroxy-dimethyl-(3-oxoicosyl)azanium chloride.
What is the SMILES notation for hydroxy-dimethyl-(3-oxoicosyl)azanium chloride?
The canonical SMILES for hydroxy-dimethyl-(3-oxoicosyl)azanium chloride is CCCCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)O.[Cl-].
What is the InChIKey of hydroxy-dimethyl-(3-oxoicosyl)azanium chloride?
The InChIKey is DRBKMQKRLOKKJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H46NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)20-21-23(2,3)25;/h25H,4-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of hydroxy-dimethyl-(3-oxoicosyl)azanium chloride?
hydroxy-dimethyl-(3-oxoicosyl)azanium chloride has a molecular weight of 392.07 g/mol, XLogP of 3.68, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-dimethyl-(3-oxoicosyl)azanium chloride is sourced from PubChem (CID 141024036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).