[methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate

C17H17NO2 — CID 67682452

IUPAC[methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate
SMILESC[N+](CC=Cc1ccccc1)(C(=O)[O-])c1ccccc1
InChIInChI=1S/C17H17NO2/c1-18(17(19)20,16-12-6-3-7-13-16)14-8-11-15-9-4-2-5-10-15/h2-13H,14H2,1H3
InChIKeyAWDNTRQECAFZSF-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.68
Rot. Bonds4

About [methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate

[methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate (PubChem CID 67682452) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is [methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate.

Molecular Properties

Compound Name[methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate
PubChem CID67682452
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name[methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate
SMILESC[N+](CC=Cc1ccccc1)(C(=O)[O-])c1ccccc1
InChIInChI=1S/C17H17NO2/c1-18(17(19)20,16-12-6-3-7-13-16)14-8-11-15-9-4-2-5-10-15/h2-13H,14H2,1H3
InChIKeyAWDNTRQECAFZSF-UHFFFAOYSA-N
XLogP2.68
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[(E)-3-phenylprop-2-enyl]azanium
CID 6434151
zinc bis(4-phenylbut-3-enoate)
CID 66673127
(E)-2-methylidene-5-phenylpent-4-enoate
CID 22242504
sodium 2-methylidene-5-phenylpent-4-enoate
CID 66780635
2-hydroxyethyl-dimethyl-(3-phenylprop-2-enyl)azanium
CID 57155174
carboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium
CID 54194173
propanedioate;(E)-stilbene
CID 19773481
2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium
CID 4162929
propanoate;trimethyl(phenyl)azanium
CID 70571170
trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride
CID 169084035
acetic acid;stilbene
CID 172803728
dimethyl-phenyl-prop-2-enylazanium acetate
CID 163299639

Frequently Asked Questions

What is the IUPAC name of [methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate?
The IUPAC name of [methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate (CID 67682452) is [methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate.
What is the SMILES notation for [methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate?
The canonical SMILES for [methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate is C[N+](CC=Cc1ccccc1)(C(=O)[O-])c1ccccc1.
What is the InChIKey of [methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate?
The InChIKey is AWDNTRQECAFZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-18(17(19)20,16-12-6-3-7-13-16)14-8-11-15-9-4-2-5-10-15/h2-13H,14H2,1H3.
What are the key properties of [methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate?
[methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate has a molecular weight of 267.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate is sourced from PubChem (CID 67682452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).