5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene

C19H28N3+ — CID 10592792

IUPAC5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene
SMILESC=Cc1ccc(CN2CCCN3C=[N+](CCC3)CCC2)cc1
InChIInChI=1S/C19H28N3/c1-2-18-6-8-19(9-7-18)16-20-10-3-12-21-14-5-15-22(17-21)13-4-11-20/h2,6-9,17H,1,3-5,10-16H2/q+1
InChIKeyTZFHZDCAOLGPBW-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.67
Rot. Bonds3

About 5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene

5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene (PubChem CID 10592792) has the molecular formula C19H28N3+ and a molecular weight of 298.45 g/mol. Its IUPAC name is 5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene.

Molecular Properties

Compound Name5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene
PubChem CID10592792
Molecular FormulaC19H28N3+
Molecular Weight298.45 g/mol
Exact Mass298.23
IUPAC Name5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene
SMILESC=Cc1ccc(CN2CCCN3C=[N+](CCC3)CCC2)cc1
InChIInChI=1S/C19H28N3/c1-2-18-6-8-19(9-7-18)16-20-10-3-12-21-14-5-15-22(17-21)13-4-11-20/h2,6-9,17H,1,3-5,10-16H2/q+1
InChIKeyTZFHZDCAOLGPBW-UHFFFAOYSA-N
XLogP2.67
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane
CID 166880014
1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium
CID 102504619
1-[2-(4-ethenylphenyl)ethyl]azetidine
CID 174663360
1-[(4-ethenylphenyl)methyl]-4-methylpiperidine
CID 89299852
[(3S)-1-[(4-ethenylphenyl)methyl]piperidin-3-yl]methanamine
CID 129493697
1-[4-[(4-ethenylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 20722124
(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-ol
CID 129494089
1-[[4-(chloromethyl)phenyl]methyl]azetidine
CID 134561394
1-[(4-prop-2-enoxyphenyl)methyl]piperidine
CID 2281055
1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
CID 51075596
1-[(4-methylphenyl)methyl]azepane
CID 3951815
4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
CID 154202644

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene?
The IUPAC name of 5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene (CID 10592792) is 5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene.
What is the SMILES notation for 5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene?
The canonical SMILES for 5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene is C=Cc1ccc(CN2CCCN3C=[N+](CCC3)CCC2)cc1.
What is the InChIKey of 5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene?
The InChIKey is TZFHZDCAOLGPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N3/c1-2-18-6-8-19(9-7-18)16-20-10-3-12-21-14-5-15-22(17-21)13-4-11-20/h2,6-9,17H,1,3-5,10-16H2/q+1.
What are the key properties of 5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene?
5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene has a molecular weight of 298.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethenylphenyl)methyl]-5,9-diaza-1-azoniabicyclo[7.3.1]tridec-1(13)-ene is sourced from PubChem (CID 10592792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).