3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride

C10H20ClNO2 — CID 141169667

IUPAC3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride
SMILESC=CC(=O)C(C)[N+](C)(C)CCCO.[Cl-]
InChIInChI=1S/C10H20NO2.ClH/c1-5-10(13)9(2)11(3,4)7-6-8-12;/h5,9,12H,1,6-8H2,2-4H3;1H/q+1;/p-1
InChIKeyLKNBUPNJTFBXTA-UHFFFAOYSA-M
MW221.73 g/mol
LogP-2.41
Rot. Bonds6

About 3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride

3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride (PubChem CID 141169667) has the molecular formula C10H20ClNO2 and a molecular weight of 221.73 g/mol. Its IUPAC name is 3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride.

Molecular Properties

Compound Name3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride
PubChem CID141169667
Molecular FormulaC10H20ClNO2
Molecular Weight221.73 g/mol
Exact Mass221.12
IUPAC Name3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride
SMILESC=CC(=O)C(C)[N+](C)(C)CCCO.[Cl-]
InChIInChI=1S/C10H20NO2.ClH/c1-5-10(13)9(2)11(3,4)7-6-8-12;/h5,9,12H,1,6-8H2,2-4H3;1H/q+1;/p-1
InChIKeyLKNBUPNJTFBXTA-UHFFFAOYSA-M
XLogP-2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 5-2.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl(3-oxopent-4-en-2-yl)azanium chloride
CID 19359069
diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride
CID 87383107
bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate
CID 87154318
3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride
CID 160936400
dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride
CID 171783670
1-carboxyethyl-dodecyl-dimethylazanium
CID 19028565
decyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium
CID 171783669
2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride
CID 160609896
2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride
CID 175280130
8-methylnonan-1-ol;prop-2-enoic acid
CID 175073761
4,7-dihydroxyoct-1-en-3-one
CID 174876046
6-hydroxy-4-(2-hydroxyethyl)hex-1-en-3-one
CID 87518118

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride?
The IUPAC name of 3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride (CID 141169667) is 3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride.
What is the SMILES notation for 3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride?
The canonical SMILES for 3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride is C=CC(=O)C(C)[N+](C)(C)CCCO.[Cl-].
What is the InChIKey of 3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride?
The InChIKey is LKNBUPNJTFBXTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO2.ClH/c1-5-10(13)9(2)11(3,4)7-6-8-12;/h5,9,12H,1,6-8H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride?
3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride has a molecular weight of 221.73 g/mol, XLogP of -2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride is sourced from PubChem (CID 141169667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).