benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride

C12H19Cl2N — CID 173433329

IUPACbenzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
SMILESC=CC[N+](C)(C)Cc1ccccc1.Cl.[Cl-]
InChIInChI=1S/C12H18N.2ClH/c1-4-10-13(2,3)11-12-8-6-5-7-9-12;;/h4-9H,1,10-11H2,2-3H3;2*1H/q+1;;/p-1
InChIKeySBQPMLCLHCKDRC-UHFFFAOYSA-M
MW248.20 g/mol
LogP-0.13
Rot. Bonds4

About benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride

benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride (PubChem CID 173433329) has the molecular formula C12H19Cl2N and a molecular weight of 248.20 g/mol. Its IUPAC name is benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride.

Molecular Properties

Compound Namebenzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
PubChem CID173433329
Molecular FormulaC12H19Cl2N
Molecular Weight248.20 g/mol
Exact Mass247.09
IUPAC Namebenzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
SMILESC=CC[N+](C)(C)Cc1ccccc1.Cl.[Cl-]
InChIInChI=1S/C12H18N.2ClH/c1-4-10-13(2,3)11-12-8-6-5-7-9-12;;/h4-9H,1,10-11H2,2-3H3;2*1H/q+1;;/p-1
InChIKeySBQPMLCLHCKDRC-UHFFFAOYSA-M
XLogP-0.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride
CID 173159804
dibenzyl(dimethyl)azanium;hydrate;hydrochloride
CID 126959891
tribenzyl(prop-2-enyl)azanium
CID 22283727
(4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide
CID 11325061
azane;benzyl-ethyl-dimethylazanium;chloride
CID 174615231
benzyl-ethyl-dimethylazanium;mercury;chloride
CID 174604450
benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride
CID 126476885
benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium
CID 87531250
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
CID 139074114
benzyl-ethyl-dimethylazanium;methane
CID 169432077
benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride
CID 174771371
benzyl-didecyl-prop-2-enylazanium chloride
CID 87122462

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride?
The IUPAC name of benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride (CID 173433329) is benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride.
What is the SMILES notation for benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride?
The canonical SMILES for benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride is C=CC[N+](C)(C)Cc1ccccc1.Cl.[Cl-].
What is the InChIKey of benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride?
The InChIKey is SBQPMLCLHCKDRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N.2ClH/c1-4-10-13(2,3)11-12-8-6-5-7-9-12;;/h4-9H,1,10-11H2,2-3H3;2*1H/q+1;;/p-1.
What are the key properties of benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride?
benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride has a molecular weight of 248.20 g/mol, XLogP of -0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride is sourced from PubChem (CID 173433329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).