[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide

C11H22BrNO3 — CID 140876303

IUPAC[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
SMILESC=C(C)C(=O)OCCC(O)C[N+](C)(C)C.[Br-]
InChIInChI=1S/C11H22NO3.BrH/c1-9(2)11(14)15-7-6-10(13)8-12(3,4)5;/h10,13H,1,6-8H2,2-5H3;1H/q+1;/p-1
InChIKeyKOSLUJHPKKNGGF-UHFFFAOYSA-M
MW296.21 g/mol
LogP-2.43
Rot. Bonds6

About [2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide

[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide (PubChem CID 140876303) has the molecular formula C11H22BrNO3 and a molecular weight of 296.21 g/mol. Its IUPAC name is [2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide.

Molecular Properties

Compound Name[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
PubChem CID140876303
Molecular FormulaC11H22BrNO3
Molecular Weight296.21 g/mol
Exact Mass295.08
IUPAC Name[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
SMILESC=C(C)C(=O)OCCC(O)C[N+](C)(C)C.[Br-]
InChIInChI=1S/C11H22NO3.BrH/c1-9(2)11(14)15-7-6-10(13)8-12(3,4)5;/h10,13H,1,6-8H2,2-5H3;1H/q+1;/p-1
InChIKeyKOSLUJHPKKNGGF-UHFFFAOYSA-M
XLogP-2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 5-2.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide
CID 140876270
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate
CID 174564236
diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride
CID 19800674
4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate
CID 87214594
(3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate
CID 175088450
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
CID 87260744
azane;trimethyl-[5-(2-methylprop-2-enoyloxy)pentan-2-yl]azanium;chloride;hydrochloride
CID 174806210
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide?
The IUPAC name of [2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide (CID 140876303) is [2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide.
What is the SMILES notation for [2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide?
The canonical SMILES for [2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide is C=C(C)C(=O)OCCC(O)C[N+](C)(C)C.[Br-].
What is the InChIKey of [2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide?
The InChIKey is KOSLUJHPKKNGGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22NO3.BrH/c1-9(2)11(14)15-7-6-10(13)8-12(3,4)5;/h10,13H,1,6-8H2,2-5H3;1H/q+1;/p-1.
What are the key properties of [2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide?
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide has a molecular weight of 296.21 g/mol, XLogP of -2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide is sourced from PubChem (CID 140876303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).