1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide

C13H26BrNO3 — CID 141499150

IUPAC1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide
SMILESCC=CC(=O)OC(C)[N+](CC)(CC)CC(C)O.[Br-]
InChIInChI=1S/C13H26NO3.BrH/c1-6-9-13(16)17-12(5)14(7-2,8-3)10-11(4)15;/h6,9,11-12,15H,7-8,10H2,1-5H3;1H/q+1;/p-1
InChIKeyUQBVJBUDRBGWKJ-UHFFFAOYSA-M
MW324.26 g/mol
LogP-1.31
Rot. Bonds7

About 1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide

1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide (PubChem CID 141499150) has the molecular formula C13H26BrNO3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide.

Molecular Properties

Compound Name1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide
PubChem CID141499150
Molecular FormulaC13H26BrNO3
Molecular Weight324.26 g/mol
Exact Mass323.11
IUPAC Name1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide
SMILESCC=CC(=O)OC(C)[N+](CC)(CC)CC(C)O.[Br-]
InChIInChI=1S/C13H26NO3.BrH/c1-6-9-13(16)17-12(5)14(7-2,8-3)10-11(4)15;/h6,9,11-12,15H,7-8,10H2,1-5H3;1H/q+1;/p-1
InChIKeyUQBVJBUDRBGWKJ-UHFFFAOYSA-M
XLogP-1.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 5-1.31
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

3-methylpentan-2-yl but-2-enoate
CID 86762558
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium
CID 141239684
1-sulfanylethyl but-2-enoate
CID 173263515
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide
CID 141251217
butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate
CID 166141613
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
[(E)-pent-3-en-2-yl] (E)-but-2-enoate
CID 14910863
3-but-2-enoyloxy-4-(trimethylazaniumyl)butanoate;3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87185335
diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride
CID 87383107
3,3-dimethylhexan-2-yl (E)-but-2-enoate
CID 129033524
but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium
CID 175314619

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide?
The IUPAC name of 1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide (CID 141499150) is 1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide.
What is the SMILES notation for 1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide?
The canonical SMILES for 1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide is CC=CC(=O)OC(C)[N+](CC)(CC)CC(C)O.[Br-].
What is the InChIKey of 1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide?
The InChIKey is UQBVJBUDRBGWKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26NO3.BrH/c1-6-9-13(16)17-12(5)14(7-2,8-3)10-11(4)15;/h6,9,11-12,15H,7-8,10H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide?
1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide has a molecular weight of 324.26 g/mol, XLogP of -1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide is sourced from PubChem (CID 141499150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).