benzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride

C25H29ClN2 — CID 86735557

IUPACbenzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride
SMILESC=CC(c1ccccc1)[N+](C)(C)Cc1ccccc1.C=Cc1ccncc1.[Cl-]
InChIInChI=1S/C18H22N.C7H7N.ClH/c1-4-18(17-13-9-6-10-14-17)19(2,3)15-16-11-7-5-8-12-16;1-2-7-3-5-8-6-4-7;/h4-14,18H,1,15H2,2-3H3;2-6H,1H2;1H/q+1;;/p-1
InChIKeyXCKABSWPVPDBET-UHFFFAOYSA-M
MW392.97 g/mol
LogP2.92
Rot. Bonds6

About benzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride

benzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride (PubChem CID 86735557) has the molecular formula C25H29ClN2 and a molecular weight of 392.97 g/mol. Its IUPAC name is benzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride.

Molecular Properties

Compound Namebenzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride
PubChem CID86735557
Molecular FormulaC25H29ClN2
Molecular Weight392.97 g/mol
Exact Mass392.20
IUPAC Namebenzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride
SMILESC=CC(c1ccccc1)[N+](C)(C)Cc1ccccc1.C=Cc1ccncc1.[Cl-]
InChIInChI=1S/C18H22N.C7H7N.ClH/c1-4-18(17-13-9-6-10-14-17)19(2,3)15-16-11-7-5-8-12-16;1-2-7-3-5-8-6-4-7;/h4-14,18H,1,15H2,2-3H3;2-6H,1H2;1H/q+1;;/p-1
InChIKeyXCKABSWPVPDBET-UHFFFAOYSA-M
XLogP2.92
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.97
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

ethyl-dimethyl-(1-phenylprop-2-enyl)azanium
CID 22066560
benzene;bis(4-ethenylpyridine)
CID 175139970
(4-ethenylphenyl)-dimethyl-(1-phenylprop-2-enyl)azanium
CID 91468950
dimethyl-(1-phenylprop-2-enyl)-propan-2-ylazanium chloride
CID 139432999
pyridine;styrene;sulfane
CID 174934116
4-ethenylpyridine;trihydrobromide
CID 67161394
azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride
CID 174941598
benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium
CID 58225776
benzyl-hexadec-1-en-3-yl-dimethylazanium bromide
CID 141427408
benzyl-(1-hydroxypropyl)-dimethylazanium chloride
CID 139855182
pyridine;styrene;hydrochloride
CID 173443954
benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium
CID 89119591

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride?
The IUPAC name of benzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride (CID 86735557) is benzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride.
What is the SMILES notation for benzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride?
The canonical SMILES for benzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride is C=CC(c1ccccc1)[N+](C)(C)Cc1ccccc1.C=Cc1ccncc1.[Cl-].
What is the InChIKey of benzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride?
The InChIKey is XCKABSWPVPDBET-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N.C7H7N.ClH/c1-4-18(17-13-9-6-10-14-17)19(2,3)15-16-11-7-5-8-12-16;1-2-7-3-5-8-6-4-7;/h4-14,18H,1,15H2,2-3H3;2-6H,1H2;1H/q+1;;/p-1.
What are the key properties of benzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride?
benzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride has a molecular weight of 392.97 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(1-phenylprop-2-enyl)azanium;4-ethenylpyridine;chloride is sourced from PubChem (CID 86735557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).