ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride

C12H23ClN2O3 — CID 162083894

IUPACethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride
SMILESC=C(C)C(=O)OC[N+](C)(C)CC.C=CC(N)=O.[Cl-]
InChIInChI=1S/C9H18NO2.C3H5NO.ClH/c1-6-10(4,5)7-12-9(11)8(2)3;1-2-3(4)5;/h2,6-7H2,1,3-5H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1
InChIKeyZCRXDRKMRBWQHB-UHFFFAOYSA-M
MW278.78 g/mol
LogP-2.18
Rot. Bonds5

About ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride

ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride (PubChem CID 162083894) has the molecular formula C12H23ClN2O3 and a molecular weight of 278.78 g/mol. Its IUPAC name is ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride.

Molecular Properties

Compound Nameethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride
PubChem CID162083894
Molecular FormulaC12H23ClN2O3
Molecular Weight278.78 g/mol
Exact Mass278.14
IUPAC Nameethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride
SMILESC=C(C)C(=O)OC[N+](C)(C)CC.C=CC(N)=O.[Cl-]
InChIInChI=1S/C9H18NO2.C3H5NO.ClH/c1-6-10(4,5)7-12-9(11)8(2)3;1-2-3(4)5;/h2,6-7H2,1,3-5H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1
InChIKeyZCRXDRKMRBWQHB-UHFFFAOYSA-M
XLogP-2.18
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 5-2.18
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

diethyl(dimethyl)azanium;prop-2-enamide
CID 19752026
dimethyl-(2-methylprop-2-enoyloxymethyl)-octylazanium chloride
CID 139894451
ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium
CID 159160579
3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride
CID 161460095
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide
CID 175218441
deuterium monohydride;trimethyl(2-methylprop-2-enoyloxymethyl)azanium
CID 158402875
ethyl-dimethyl-octylazanium;prop-2-enamide;chloride
CID 160519683
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
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
prop-2-enamide;tetraethylazanium
CID 160757497

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride?
The IUPAC name of ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride (CID 162083894) is ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride.
What is the SMILES notation for ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride?
The canonical SMILES for ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride is C=C(C)C(=O)OC[N+](C)(C)CC.C=CC(N)=O.[Cl-].
What is the InChIKey of ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride?
The InChIKey is ZCRXDRKMRBWQHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.C3H5NO.ClH/c1-6-10(4,5)7-12-9(11)8(2)3;1-2-3(4)5;/h2,6-7H2,1,3-5H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1.
What are the key properties of ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride?
ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride has a molecular weight of 278.78 g/mol, XLogP of -2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride is sourced from PubChem (CID 162083894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).