benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium

C18H22N+ — CID 7320153

IUPACbenzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium
SMILESCC[NH+](C/C=C/c1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H21N/c1-2-19(16-18-12-7-4-8-13-18)15-9-14-17-10-5-3-6-11-17/h3-14H,2,15-16H2,1H3/p+1/b14-9+
InChIKeyQZQCEOPYBRKLSV-NTEUORMPSA-O
MW252.38 g/mol
LogP2.80
Rot. Bonds6

About benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium

benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium (PubChem CID 7320153) has the molecular formula C18H22N+ and a molecular weight of 252.38 g/mol. Its IUPAC name is benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium.

Molecular Properties

Compound Namebenzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium
PubChem CID7320153
Molecular FormulaC18H22N+
Molecular Weight252.38 g/mol
Exact Mass252.17
IUPAC Namebenzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium
SMILESCC[NH+](C/C=C/c1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H21N/c1-2-19(16-18-12-7-4-8-13-18)15-9-14-17-10-5-3-6-11-17/h3-14H,2,15-16H2,1H3/p+1/b14-9+
InChIKeyQZQCEOPYBRKLSV-NTEUORMPSA-O
XLogP2.80
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

diethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate
CID 86298238
dimethyl-[(E)-3-phenylprop-2-enyl]azanium chloride
CID 44725261
dimethyl(3-phenylprop-2-enyl)azanium chloride
CID 75065176
benzene;but-1-enylbenzene
CID 157481332
ethane;[(E)-3-phenylprop-1-enyl]benzene
CID 143041114
3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium
CID 7323709
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
3-phenylprop-1-enylbenzene;tetrahydrofluoride
CID 174822249
ethane;[(E)-pent-1-enyl]benzene
CID 143265687
2-(3,4-dimethoxyphenyl)ethyl-bis[(E)-3-phenylprop-2-enyl]azanium
CID 7323689
CID 70567885
CID 70567885
but-1-enylbenzene;but-3-enylbenzene
CID 161099431

Frequently Asked Questions

What is the IUPAC name of benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium?
The IUPAC name of benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium (CID 7320153) is benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium.
What is the SMILES notation for benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium?
The canonical SMILES for benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium is CC[NH+](C/C=C/c1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium?
The InChIKey is QZQCEOPYBRKLSV-NTEUORMPSA-O. The full InChI is InChI=1S/C18H21N/c1-2-19(16-18-12-7-4-8-13-18)15-9-14-17-10-5-3-6-11-17/h3-14H,2,15-16H2,1H3/p+1/b14-9+.
What are the key properties of benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium?
benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium has a molecular weight of 252.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium is sourced from PubChem (CID 7320153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).