trimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium

C9H18NO3+ — CID 19897245

IUPACtrimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium
SMILESC=C(C)C(=O)OOCC[N+](C)(C)C
InChIInChI=1S/C9H18NO3/c1-8(2)9(11)13-12-7-6-10(3,4)5/h1,6-7H2,2-5H3/q+1
InChIKeyGRCSPHQYOQYYGQ-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.74
Rot. Bonds5

About trimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium

trimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium (PubChem CID 19897245) has the molecular formula C9H18NO3+ and a molecular weight of 188.25 g/mol. Its IUPAC name is trimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium
PubChem CID19897245
Molecular FormulaC9H18NO3+
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Nametrimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium
SMILESC=C(C)C(=O)OOCC[N+](C)(C)C
InChIInChI=1S/C9H18NO3/c1-8(2)9(11)13-12-7-6-10(3,4)5/h1,6-7H2,2-5H3/q+1
InChIKeyGRCSPHQYOQYYGQ-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

Diethylaminoethyl Methacrylate
CID 61012
(Dimethylamino)ethyl methacrylate
CID 17869
(2-(Methacryloyloxy)ethyl)trimethylammonium chloride
CID 78738
DA-3031
CID 168302
2-(Dimethylamino)ethyl methacrylate hydrochloride
CID 3014100
Methacrylylcholine
CID 78739
2-(Dimethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 3080738
Methacryloxyethyl-trimethylammonium bromide
CID 9899740
Choline methacrylate
CID 22481189
CID 162703645
CID 162703645
Triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 407716
(2-Hydroxyethyl)trimethylammonium iodide, methacrylic acid ester
CID 520272

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium?
The IUPAC name of trimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium (CID 19897245) is trimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium is C=C(C)C(=O)OOCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium?
The InChIKey is GRCSPHQYOQYYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO3/c1-8(2)9(11)13-12-7-6-10(3,4)5/h1,6-7H2,2-5H3/q+1.
What are the key properties of trimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium?
trimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium has a molecular weight of 188.25 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(2-methylprop-2-enoylperoxy)ethyl]azanium is sourced from PubChem (CID 19897245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).