benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide

C15H22INO2 — CID 87361071

IUPACbenzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
SMILESC=C(C)C(=O)OCC[N+](C)(C)Cc1ccccc1.[I-]
InChIInChI=1S/C15H22NO2.HI/c1-13(2)15(17)18-11-10-16(3,4)12-14-8-6-5-7-9-14;/h5-9H,1,10-12H2,2-4H3;1H/q+1;/p-1
InChIKeyGHRDYPUVXYUERT-UHFFFAOYSA-M
MW375.25 g/mol
LogP-0.61
Rot. Bonds6

About benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide

benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide (PubChem CID 87361071) has the molecular formula C15H22INO2 and a molecular weight of 375.25 g/mol. Its IUPAC name is benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide.

Molecular Properties

Compound Namebenzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
PubChem CID87361071
Molecular FormulaC15H22INO2
Molecular Weight375.25 g/mol
Exact Mass375.07
IUPAC Namebenzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
SMILESC=C(C)C(=O)OCC[N+](C)(C)Cc1ccccc1.[I-]
InChIInChI=1S/C15H22NO2.HI/c1-13(2)15(17)18-11-10-16(3,4)12-14-8-6-5-7-9-14;/h5-9H,1,10-12H2,2-4H3;1H/q+1;/p-1
InChIKeyGHRDYPUVXYUERT-UHFFFAOYSA-M
XLogP-0.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride
CID 87536903
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 86744144
benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium
CID 139823019
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(naphthalen-2-ylmethyl)azanium
CID 19917679
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(phenylmethoxymethyl)azanium
CID 174680990
ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene
CID 54340892
benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide
CID 18528273
benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride
CID 15611864
benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride
CID 87839799
2-aminooxyethyl-benzyl-dimethylazanium
CID 70673692
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide?
The IUPAC name of benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide (CID 87361071) is benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide.
What is the SMILES notation for benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide?
The canonical SMILES for benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide is C=C(C)C(=O)OCC[N+](C)(C)Cc1ccccc1.[I-].
What is the InChIKey of benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide?
The InChIKey is GHRDYPUVXYUERT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22NO2.HI/c1-13(2)15(17)18-11-10-16(3,4)12-14-8-6-5-7-9-14;/h5-9H,1,10-12H2,2-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide?
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide has a molecular weight of 375.25 g/mol, XLogP of -0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide is sourced from PubChem (CID 87361071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).