2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride

C11H19Cl2N3O2 — CID 6444543

IUPAC2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride
SMILESC[N+](C)(C)CCOC(=O)/C=C/c1cnc[nH]1.Cl.[Cl-]
InChIInChI=1S/C11H17N3O2.2ClH/c1-14(2,3)6-7-16-11(15)5-4-10-8-12-9-13-10;;/h4-5,8-9H,6-7H2,1-3H3;2*1H
InChIKeyVQMMZOYNQZNRJF-UHFFFAOYSA-N
MW296.20 g/mol
LogP-1.90
Rot. Bonds5

About 2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride

2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride (PubChem CID 6444543) has the molecular formula C11H19Cl2N3O2 and a molecular weight of 296.20 g/mol. Its IUPAC name is 2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride.

Molecular Properties

Compound Name2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride
PubChem CID6444543
Molecular FormulaC11H19Cl2N3O2
Molecular Weight296.20 g/mol
Exact Mass295.09
IUPAC Name2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride
SMILESC[N+](C)(C)CCOC(=O)/C=C/c1cnc[nH]1.Cl.[Cl-]
InChIInChI=1S/C11H17N3O2.2ClH/c1-14(2,3)6-7-16-11(15)5-4-10-8-12-9-13-10;;/h4-5,8-9H,6-7H2,1-3H3;2*1H
InChIKeyVQMMZOYNQZNRJF-UHFFFAOYSA-N
XLogP-1.90
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 5-1.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride?
The IUPAC name of 2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride (CID 6444543) is 2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride.
What is the SMILES notation for 2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride?
The canonical SMILES for 2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride is C[N+](C)(C)CCOC(=O)/C=C/c1cnc[nH]1.Cl.[Cl-].
What is the InChIKey of 2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride?
The InChIKey is VQMMZOYNQZNRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2.2ClH/c1-14(2,3)6-7-16-11(15)5-4-10-8-12-9-13-10;;/h4-5,8-9H,6-7H2,1-3H3;2*1H.
What are the key properties of 2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride?
2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride has a molecular weight of 296.20 g/mol, XLogP of -1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 6444543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).