(3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C13H25ClNO3+ — CID 3022464

IUPAC(3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](CC)(CC)CC(O)CCl
InChIInChI=1S/C13H25ClNO3/c1-5-15(6-2,10-12(16)9-14)7-8-18-13(17)11(3)4/h12,16H,3,5-10H2,1-2,4H3/q+1
InChIKeyFZGZEOYZRFFONW-UHFFFAOYSA-N
MW278.80 g/mol
LogP1.56
Rot. Bonds9

About (3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

(3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 3022464) has the molecular formula C13H25ClNO3+ and a molecular weight of 278.80 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID3022464
Molecular FormulaC13H25ClNO3+
Molecular Weight278.80 g/mol
Exact Mass278.15
IUPAC Name(3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](CC)(CC)CC(O)CCl
InChIInChI=1S/C13H25ClNO3/c1-5-15(6-2,10-12(16)9-14)7-8-18-13(17)11(3)4/h12,16H,3,5-10H2,1-2,4H3/q+1
InChIKeyFZGZEOYZRFFONW-UHFFFAOYSA-N
XLogP1.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.80
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

triethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
CID 18541546
chloroethane;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 19391993
diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139884591
2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride
CID 173312885
dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
CID 172690680
(3-chloro-2-hydroxypropyl)-diethyl-propylazanium
CID 21189248
diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride
CID 19800674
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 172780069
(4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 3023415
carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 54307491
2-(2-methylprop-2-enoyloxy)ethyl 3-chloro-2-methylpropanoate
CID 169323749

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of (3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 3022464) is (3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for (3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for (3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCC[N+](CC)(CC)CC(O)CCl.
What is the InChIKey of (3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is FZGZEOYZRFFONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClNO3/c1-5-15(6-2,10-12(16)9-14)7-8-18-13(17)11(3)4/h12,16H,3,5-10H2,1-2,4H3/q+1.
What are the key properties of (3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
(3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 278.80 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 3022464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).