1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride

C7H16ClNO — CID 21429944

IUPAC1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)C(C)O.[Cl-]
InChIInChI=1S/C7H16NO.ClH/c1-5-6-8(3,4)7(2)9;/h5,7,9H,1,6H2,2-4H3;1H/q+1;/p-1
InChIKeyXNKGJOVGGIPVGB-UHFFFAOYSA-M
MW165.66 g/mol
LogP-2.41
Rot. Bonds3

About 1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride

1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride (PubChem CID 21429944) has the molecular formula C7H16ClNO and a molecular weight of 165.66 g/mol. Its IUPAC name is 1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride.

Molecular Properties

Compound Name1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride
PubChem CID21429944
Molecular FormulaC7H16ClNO
Molecular Weight165.66 g/mol
Exact Mass165.09
IUPAC Name1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)C(C)O.[Cl-]
InChIInChI=1S/C7H16NO.ClH/c1-5-6-8(3,4)7(2)9;/h5,7,9H,1,6H2,2-4H3;1H/q+1;/p-1
InChIKeyXNKGJOVGGIPVGB-UHFFFAOYSA-M
XLogP-2.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.66
LogP ≤ 5-2.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

diethyl-(1-hydroxyethyl)-prop-2-enylazanium chloride
CID 175037929
dimethyl-pent-3-en-2-yl-prop-2-enylazanium chloride
CID 139964456
1-hydroxybutan-2-yl-dimethyl-prop-2-enylazanium;chloride;hydrate
CID 175241639
(1-chloro-3-hydroxybutyl)-methyl-bis(prop-2-enyl)azanium chloride
CID 174720214
1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium
CID 175249819
dimethyl-[1-(methylsulfamoyl)ethyl]-prop-2-enylazanium chloride
CID 174904695
methyl-tris(prop-2-enyl)azanium;chloride;hydrate
CID 139647541
dimethyl-bis(prop-2-enyl)azanium;polane;chloride
CID 173045035
dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate
CID 141182046
1-hydroxypropyl-methyl-bis(prop-2-enyl)azanium
CID 174856591
(1-methoxy-2-oxoethyl)-dimethyl-prop-2-enylazanium chloride
CID 88658219
3-chloroprop-2-enyl-(2-hydroxypropyl)-methyl-prop-2-enylazanium chloride
CID 174780360

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride?
The IUPAC name of 1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride (CID 21429944) is 1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride.
What is the SMILES notation for 1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride?
The canonical SMILES for 1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride is C=CC[N+](C)(C)C(C)O.[Cl-].
What is the InChIKey of 1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride?
The InChIKey is XNKGJOVGGIPVGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO.ClH/c1-5-6-8(3,4)7(2)9;/h5,7,9H,1,6H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride?
1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride has a molecular weight of 165.66 g/mol, XLogP of -2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride is sourced from PubChem (CID 21429944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).