diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride

C12H24ClNO3 — CID 87383107

IUPACdiethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride
SMILESC=CC(=O)OC(C)[N+](CC)(CC)CCCO.[Cl-]
InChIInChI=1S/C12H24NO3.ClH/c1-5-12(15)16-11(4)13(6-2,7-3)9-8-10-14;/h5,11,14H,1,6-10H2,2-4H3;1H/q+1;/p-1
InChIKeyAPWVXEZPWMSCHL-UHFFFAOYSA-M
MW265.78 g/mol
LogP-1.70
Rot. Bonds8

About diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride

diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride (PubChem CID 87383107) has the molecular formula C12H24ClNO3 and a molecular weight of 265.78 g/mol. Its IUPAC name is diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride.

Molecular Properties

Compound Namediethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride
PubChem CID87383107
Molecular FormulaC12H24ClNO3
Molecular Weight265.78 g/mol
Exact Mass265.14
IUPAC Namediethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride
SMILESC=CC(=O)OC(C)[N+](CC)(CC)CCCO.[Cl-]
InChIInChI=1S/C12H24NO3.ClH/c1-5-12(15)16-11(4)13(6-2,7-3)9-8-10-14;/h5,11,14H,1,6-10H2,2-4H3;1H/q+1;/p-1
InChIKeyAPWVXEZPWMSCHL-UHFFFAOYSA-M
XLogP-1.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride
CID 171783670
dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 174865877
ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium
CID 87985729
tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 175422863
decyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium
CID 171783669
3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride
CID 160936400
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
CID 172734708
CID 172734708
3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride
CID 141169667
1-butan-2-ylsulfanylethyl prop-2-enoate
CID 146302842
diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 141387980
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010

Frequently Asked Questions

What is the IUPAC name of diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride?
The IUPAC name of diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride (CID 87383107) is diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride.
What is the SMILES notation for diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride?
The canonical SMILES for diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride is C=CC(=O)OC(C)[N+](CC)(CC)CCCO.[Cl-].
What is the InChIKey of diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride?
The InChIKey is APWVXEZPWMSCHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24NO3.ClH/c1-5-12(15)16-11(4)13(6-2,7-3)9-8-10-14;/h5,11,14H,1,6-10H2,2-4H3;1H/q+1;/p-1.
What are the key properties of diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride?
diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride has a molecular weight of 265.78 g/mol, XLogP of -1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride is sourced from PubChem (CID 87383107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).