ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium

C9H18NO3+ — CID 159160579

IUPACethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium
SMILESC=C(C)C(=O)OOC[N+](C)(C)CC
InChIInChI=1S/C9H18NO3/c1-6-10(4,5)7-12-13-9(11)8(2)3/h2,6-7H2,1,3-5H3/q+1
InChIKeyMWAWQGOSOCUJGS-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.09
Rot. Bonds5

About ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium

ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium (PubChem CID 159160579) has the molecular formula C9H18NO3+ and a molecular weight of 188.25 g/mol. Its IUPAC name is ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium.

Molecular Properties

Compound Nameethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium
PubChem CID159160579
Molecular FormulaC9H18NO3+
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Nameethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium
SMILESC=C(C)C(=O)OOC[N+](C)(C)CC
InChIInChI=1S/C9H18NO3/c1-6-10(4,5)7-12-13-9(11)8(2)3/h2,6-7H2,1,3-5H3/q+1
InChIKeyMWAWQGOSOCUJGS-UHFFFAOYSA-N
XLogP1.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.09
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride
CID 162083894
ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium
CID 87570281
2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate
CID 155125944
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
triethyl(2-methylprop-2-enoyloxy)azanium chloride
CID 22385402
ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene
CID 54340892
prop-1-en-2-yl 2-methylprop-2-eneperoxoate
CID 175421471
deuterium monohydride;trimethyl(2-methylprop-2-enoyloxymethyl)azanium
CID 158402875
oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate
CID 18326856
bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate
CID 156858936
1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate
CID 175309883
ethyl 2-methylprop-2-enoate
CID 130475774

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium?
The IUPAC name of ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium (CID 159160579) is ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium.
What is the SMILES notation for ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium?
The canonical SMILES for ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium is C=C(C)C(=O)OOC[N+](C)(C)CC.
What is the InChIKey of ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium?
The InChIKey is MWAWQGOSOCUJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO3/c1-6-10(4,5)7-12-13-9(11)8(2)3/h2,6-7H2,1,3-5H3/q+1.
What are the key properties of ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium?
ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium has a molecular weight of 188.25 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium is sourced from PubChem (CID 159160579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).