benzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium

C18H20N+ — CID 101233988

IUPACbenzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium
SMILESCc1ccc(/C=C/C=[N+](\C)Cc2ccccc2)cc1
InChIInChI=1S/C18H20N/c1-16-10-12-17(13-11-16)9-6-14-19(2)15-18-7-4-3-5-8-18/h3-14H,15H2,1-2H3/q+1/b9-6+,19-14+
InChIKeySYJCEQPXFQOMAW-NIVQLRFDSA-N
MW250.37 g/mol
LogP3.92
Rot. Bonds4

About benzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium

benzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium (PubChem CID 101233988) has the molecular formula C18H20N+ and a molecular weight of 250.37 g/mol. Its IUPAC name is benzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium.

Molecular Properties

Compound Namebenzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium
PubChem CID101233988
Molecular FormulaC18H20N+
Molecular Weight250.37 g/mol
Exact Mass250.16
IUPAC Namebenzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium
SMILESCc1ccc(/C=C/C=[N+](\C)Cc2ccccc2)cc1
InChIInChI=1S/C18H20N/c1-16-10-12-17(13-11-16)9-6-14-19(2)15-18-7-4-3-5-8-18/h3-14H,15H2,1-2H3/q+1/b9-6+,19-14+
InChIKeySYJCEQPXFQOMAW-NIVQLRFDSA-N
XLogP3.92
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium?
The IUPAC name of benzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium (CID 101233988) is benzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium.
What is the SMILES notation for benzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium?
The canonical SMILES for benzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium is Cc1ccc(/C=C/C=[N+](\C)Cc2ccccc2)cc1.
What is the InChIKey of benzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium?
The InChIKey is SYJCEQPXFQOMAW-NIVQLRFDSA-N. The full InChI is InChI=1S/C18H20N/c1-16-10-12-17(13-11-16)9-6-14-19(2)15-18-7-4-3-5-8-18/h3-14H,15H2,1-2H3/q+1/b9-6+,19-14+.
What are the key properties of benzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium?
benzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium has a molecular weight of 250.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[(E)-3-(4-methylphenyl)prop-2-enylidene]azanium is sourced from PubChem (CID 101233988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).