benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride

C20H30ClNO4 — CID 87536903

IUPACbenzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride
SMILESC=C(C)C(=O)OCC[N+](C)(C)Cc1ccccc1.C=C(CC)C(=O)O.[Cl-]
InChIInChI=1S/C15H22NO2.C5H8O2.ClH/c1-13(2)15(17)18-11-10-16(3,4)12-14-8-6-5-7-9-14;1-3-4(2)5(6)7;/h5-9H,1,10-12H2,2-4H3;2-3H2,1H3,(H,6,7);1H/q+1;;/p-1
InChIKeyYYWMFCJYFPHCOO-UHFFFAOYSA-M
MW383.92 g/mol
LogP0.42
Rot. Bonds8

About benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride

benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride (PubChem CID 87536903) has the molecular formula C20H30ClNO4 and a molecular weight of 383.92 g/mol. Its IUPAC name is benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride.

Molecular Properties

Compound Namebenzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride
PubChem CID87536903
Molecular FormulaC20H30ClNO4
Molecular Weight383.92 g/mol
Exact Mass383.19
IUPAC Namebenzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride
SMILESC=C(C)C(=O)OCC[N+](C)(C)Cc1ccccc1.C=C(CC)C(=O)O.[Cl-]
InChIInChI=1S/C15H22NO2.C5H8O2.ClH/c1-13(2)15(17)18-11-10-16(3,4)12-14-8-6-5-7-9-14;1-3-4(2)5(6)7;/h5-9H,1,10-12H2,2-4H3;2-3H2,1H3,(H,6,7);1H/q+1;;/p-1
InChIKeyYYWMFCJYFPHCOO-UHFFFAOYSA-M
XLogP0.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 50.42
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

benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 86744144
benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium
CID 139823019
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(naphthalen-2-ylmethyl)azanium
CID 19917679
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(phenylmethoxymethyl)azanium
CID 174680990
ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene
CID 54340892
benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride
CID 15611864
benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride
CID 87839799
benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide
CID 18528273
2-aminooxyethyl-benzyl-dimethylazanium
CID 70673692
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride?
The IUPAC name of benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride (CID 87536903) is benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride.
What is the SMILES notation for benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride?
The canonical SMILES for benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride is C=C(C)C(=O)OCC[N+](C)(C)Cc1ccccc1.C=C(CC)C(=O)O.[Cl-].
What is the InChIKey of benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride?
The InChIKey is YYWMFCJYFPHCOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22NO2.C5H8O2.ClH/c1-13(2)15(17)18-11-10-16(3,4)12-14-8-6-5-7-9-14;1-3-4(2)5(6)7;/h5-9H,1,10-12H2,2-4H3;2-3H2,1H3,(H,6,7);1H/q+1;;/p-1.
What are the key properties of benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride?
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride has a molecular weight of 383.92 g/mol, XLogP of 0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride is sourced from PubChem (CID 87536903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).