prop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride

C15H27ClN2O5 — CID 138401544

IUPACprop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride
SMILESC=C(C)C(=O)OCC[N+](C)(C)C.C=CC(=O)O.Cl.[H]/N=C(\[O-])C=C
InChIInChI=1S/C9H18NO2.C3H5NO.C3H4O2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;2*1-2-3(4)5;/h1,6-7H2,2-5H3;2H,1H2,(H2,4,5);2H,1H2,(H,4,5);1H/q+1;;;/p-1
InChIKeyVVXPPPGETBMQFO-UHFFFAOYSA-M
MW350.84 g/mol
LogP1.00
Rot. Bonds6

About prop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride

prop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride (PubChem CID 138401544) has the molecular formula C15H27ClN2O5 and a molecular weight of 350.84 g/mol. Its IUPAC name is prop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride.

Molecular Properties

Compound Nameprop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride
PubChem CID138401544
Molecular FormulaC15H27ClN2O5
Molecular Weight350.84 g/mol
Exact Mass350.16
IUPAC Nameprop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride
SMILESC=C(C)C(=O)OCC[N+](C)(C)C.C=CC(=O)O.Cl.[H]/N=C(\[O-])C=C
InChIInChI=1S/C9H18NO2.C3H5NO.C3H4O2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;2*1-2-3(4)5;/h1,6-7H2,2-5H3;2H,1H2,(H2,4,5);2H,1H2,(H,4,5);1H/q+1;;;/p-1
InChIKeyVVXPPPGETBMQFO-UHFFFAOYSA-M
XLogP1.00
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.84
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride?
The IUPAC name of prop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride (CID 138401544) is prop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride.
What is the SMILES notation for prop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride?
The canonical SMILES for prop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride is C=C(C)C(=O)OCC[N+](C)(C)C.C=CC(=O)O.Cl.[H]/N=C(\[O-])C=C.
What is the InChIKey of prop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride?
The InChIKey is VVXPPPGETBMQFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.C3H5NO.C3H4O2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;2*1-2-3(4)5;/h1,6-7H2,2-5H3;2H,1H2,(H2,4,5);2H,1H2,(H,4,5);1H/q+1;;;/p-1.
What are the key properties of prop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride?
prop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride has a molecular weight of 350.84 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enimidate;prop-2-enoic acid;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride is sourced from PubChem (CID 138401544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).