benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium

C21H26N+ — CID 87531250

IUPACbenzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(Cc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C21H26N/c1-4-16-22(17-5-2,18-20-12-8-6-9-13-20)19(3)21-14-10-7-11-15-21/h4-15,19H,1-2,16-18H2,3H3/q+1
InChIKeySEWRXROKKYDBTD-UHFFFAOYSA-N
MW292.45 g/mol
LogP5.14
Rot. Bonds8

About benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium

benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium (PubChem CID 87531250) has the molecular formula C21H26N+ and a molecular weight of 292.45 g/mol. Its IUPAC name is benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Namebenzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium
PubChem CID87531250
Molecular FormulaC21H26N+
Molecular Weight292.45 g/mol
Exact Mass292.21
IUPAC Namebenzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(Cc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C21H26N/c1-4-16-22(17-5-2,18-20-12-8-6-9-13-20)19(3)21-14-10-7-11-15-21/h4-15,19H,1-2,16-18H2,3H3/q+1
InChIKeySEWRXROKKYDBTD-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1-phenylethyl-tris(prop-2-enyl)azanium hydroxide
CID 88601133
tribenzyl(prop-2-enyl)azanium
CID 22283727
benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
CID 173433329
benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium
CID 89119591
[chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium
CID 87644152
benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium
CID 174544121
dibenzyl(dihydroxy)azanium
CID 87501623
N-benzyl-N-hydroxybut-3-en-2-amine oxide
CID 10083540
propan-2-amine;prop-2-enylbenzene
CID 66809896
(S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium
CID 163299620
benzyl-didecyl-prop-2-enylazanium chloride
CID 87122462
benzyl-tri(propan-2-yl)azanium hydroxide
CID 88796159

Frequently Asked Questions

What is the IUPAC name of benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium?
The IUPAC name of benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium (CID 87531250) is benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium.
What is the SMILES notation for benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium?
The canonical SMILES for benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium is C=CC[N+](CC=C)(Cc1ccccc1)C(C)c1ccccc1.
What is the InChIKey of benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium?
The InChIKey is SEWRXROKKYDBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N/c1-4-16-22(17-5-2,18-20-12-8-6-9-13-20)19(3)21-14-10-7-11-15-21/h4-15,19H,1-2,16-18H2,3H3/q+1.
What are the key properties of benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium?
benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium has a molecular weight of 292.45 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium is sourced from PubChem (CID 87531250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).