2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride

C29H55ClN2O6 — CID 173312885

IUPAC2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride
SMILESC=C(C)C(=O)OCC[N+](CC)(CC)CC.C=C(C)C(=O)OCC[N+](CC)(CC)CC.CC=C(C)C(=O)[O-].[Cl-]
InChIInChI=1S/2C12H24NO2.C5H8O2.ClH/c2*1-6-13(7-2,8-3)9-10-15-12(14)11(4)5;1-3-4(2)5(6)7;/h2*4,6-10H2,1-3,5H3;3H,1-2H3,(H,6,7);1H/q2*+1;;/p-2
InChIKeyQHEKWSFTKLVIOH-UHFFFAOYSA-L
MW563.22 g/mol
LogP0.67
Rot. Bonds15

About 2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride

2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride (PubChem CID 173312885) has the molecular formula C29H55ClN2O6 and a molecular weight of 563.22 g/mol. Its IUPAC name is 2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride.

Molecular Properties

Compound Name2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride
PubChem CID173312885
Molecular FormulaC29H55ClN2O6
Molecular Weight563.22 g/mol
Exact Mass562.37
IUPAC Name2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride
SMILESC=C(C)C(=O)OCC[N+](CC)(CC)CC.C=C(C)C(=O)OCC[N+](CC)(CC)CC.CC=C(C)C(=O)[O-].[Cl-]
InChIInChI=1S/2C12H24NO2.C5H8O2.ClH/c2*1-6-13(7-2,8-3)9-10-15-12(14)11(4)5;1-3-4(2)5(6)7;/h2*4,6-10H2,1-3,5H3;3H,1-2H3,(H,6,7);1H/q2*+1;;/p-2
InChIKeyQHEKWSFTKLVIOH-UHFFFAOYSA-L
XLogP0.67
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139884591
(3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 3022464
dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
CID 172690680
butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 172780069
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
triethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
CID 18541546
carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 54307491
chloroethane;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 19391993
2-acetyloxyethyl(triethyl)azanium bromide
CID 24833373
2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate
CID 177411870

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride?
The IUPAC name of 2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride (CID 173312885) is 2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride.
What is the SMILES notation for 2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride?
The canonical SMILES for 2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride is C=C(C)C(=O)OCC[N+](CC)(CC)CC.C=C(C)C(=O)OCC[N+](CC)(CC)CC.CC=C(C)C(=O)[O-].[Cl-].
What is the InChIKey of 2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride?
The InChIKey is QHEKWSFTKLVIOH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H24NO2.C5H8O2.ClH/c2*1-6-13(7-2,8-3)9-10-15-12(14)11(4)5;1-3-4(2)5(6)7;/h2*4,6-10H2,1-3,5H3;3H,1-2H3,(H,6,7);1H/q2*+1;;/p-2.
What are the key properties of 2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride?
2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride has a molecular weight of 563.22 g/mol, XLogP of 0.67, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride is sourced from PubChem (CID 173312885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).