dibenzyl(dimethyl)azanium;hydrate;hydrochloride

C16H23ClNO+ — CID 126959891

IUPACdibenzyl(dimethyl)azanium;hydrate;hydrochloride
SMILESC[N+](C)(Cc1ccccc1)Cc1ccccc1.Cl.O
InChIInChI=1S/C16H20N.ClH.H2O/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16;;/h3-12H,13-14H2,1-2H3;1H;1H2/q+1;;
InChIKeyJSNYYIWJLBQGOL-UHFFFAOYSA-N
MW280.82 g/mol
LogP3.06
Rot. Bonds4

About dibenzyl(dimethyl)azanium;hydrate;hydrochloride

dibenzyl(dimethyl)azanium;hydrate;hydrochloride (PubChem CID 126959891) has the molecular formula C16H23ClNO+ and a molecular weight of 280.82 g/mol. Its IUPAC name is dibenzyl(dimethyl)azanium;hydrate;hydrochloride.

Molecular Properties

Compound Namedibenzyl(dimethyl)azanium;hydrate;hydrochloride
PubChem CID126959891
Molecular FormulaC16H23ClNO+
Molecular Weight280.82 g/mol
Exact Mass280.15
IUPAC Namedibenzyl(dimethyl)azanium;hydrate;hydrochloride
SMILESC[N+](C)(Cc1ccccc1)Cc1ccccc1.Cl.O
InChIInChI=1S/C16H20N.ClH.H2O/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16;;/h3-12H,13-14H2,1-2H3;1H;1H2/q+1;;
InChIKeyJSNYYIWJLBQGOL-UHFFFAOYSA-N
XLogP3.06
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dibenzyl(dimethyl)azanium;hydrate;hydrochloride?
The IUPAC name of dibenzyl(dimethyl)azanium;hydrate;hydrochloride (CID 126959891) is dibenzyl(dimethyl)azanium;hydrate;hydrochloride.
What is the SMILES notation for dibenzyl(dimethyl)azanium;hydrate;hydrochloride?
The canonical SMILES for dibenzyl(dimethyl)azanium;hydrate;hydrochloride is C[N+](C)(Cc1ccccc1)Cc1ccccc1.Cl.O.
What is the InChIKey of dibenzyl(dimethyl)azanium;hydrate;hydrochloride?
The InChIKey is JSNYYIWJLBQGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N.ClH.H2O/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16;;/h3-12H,13-14H2,1-2H3;1H;1H2/q+1;;.
What are the key properties of dibenzyl(dimethyl)azanium;hydrate;hydrochloride?
dibenzyl(dimethyl)azanium;hydrate;hydrochloride has a molecular weight of 280.82 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl(dimethyl)azanium;hydrate;hydrochloride is sourced from PubChem (CID 126959891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).