benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride

C20H28ClNO4 — CID 20504379

IUPACbenzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride
SMILESC=CC1CC1(C(=O)OCC)C(=O)OCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C20H28NO4.ClH/c1-5-17-14-20(17,18(22)24-6-2)19(23)25-13-12-21(3,4)15-16-10-8-7-9-11-16;/h5,7-11,17H,1,6,12-15H2,2-4H3;1H/q+1;/p-1
InChIKeyXGGWWVCRTPTHKM-UHFFFAOYSA-M
MW381.90 g/mol
LogP-0.43
Rot. Bonds9

About benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride

benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride (PubChem CID 20504379) has the molecular formula C20H28ClNO4 and a molecular weight of 381.90 g/mol. Its IUPAC name is benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride
PubChem CID20504379
Molecular FormulaC20H28ClNO4
Molecular Weight381.90 g/mol
Exact Mass381.17
IUPAC Namebenzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride
SMILESC=CC1CC1(C(=O)OCC)C(=O)OCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C20H28NO4.ClH/c1-5-17-14-20(17,18(22)24-6-2)19(23)25-13-12-21(3,4)15-16-10-8-7-9-11-16;/h5,7-11,17H,1,6,12-15H2,2-4H3;1H/q+1;/p-1
InChIKeyXGGWWVCRTPTHKM-UHFFFAOYSA-M
XLogP-0.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 159587669
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071
benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride
CID 15611864
1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 59027122
1-O-ethyl 1-O'-[2-(ethylcarbamoyloxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134227319
bis[2-(2-ethoxyethoxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 57266237
1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240325
benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride
CID 126476885
benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide
CID 18528273
cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
CID 177406220
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride
CID 87536903
[4-[[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]methyl]phenyl]methyl-ethyl-dimethylazanium
CID 18413289

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride?
The IUPAC name of benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride (CID 20504379) is benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride.
What is the SMILES notation for benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride?
The canonical SMILES for benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride is C=CC1CC1(C(=O)OCC)C(=O)OCC[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride?
The InChIKey is XGGWWVCRTPTHKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H28NO4.ClH/c1-5-17-14-20(17,18(22)24-6-2)19(23)25-13-12-21(3,4)15-16-10-8-7-9-11-16;/h5,7-11,17H,1,6,12-15H2,2-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride?
benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride has a molecular weight of 381.90 g/mol, XLogP of -0.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride is sourced from PubChem (CID 20504379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).