1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane

C29H50N2+2 — CID 132595290

IUPAC1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESC=Cc1ccc(C[N+]23CC[N+](CCCCCCCCCCCCCC)(CC2)CC3)cc1
InChIInChI=1S/C29H50N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-30-21-24-31(25-22-30,26-23-30)27-29-18-16-28(4-2)17-19-29/h4,16-19H,2-3,5-15,20-27H2,1H3/q+2
InChIKeyKDKKPMUXPCUMPF-UHFFFAOYSA-N
MW426.73 g/mol
LogP7.19
Rot. Bonds16

About 1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane

1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 132595290) has the molecular formula C29H50N2+2 and a molecular weight of 426.73 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID132595290
Molecular FormulaC29H50N2+2
Molecular Weight426.73 g/mol
Exact Mass426.40
IUPAC Name1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESC=Cc1ccc(C[N+]23CC[N+](CCCCCCCCCCCCCC)(CC2)CC3)cc1
InChIInChI=1S/C29H50N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-30-21-24-31(25-22-30,26-23-30)27-29-18-16-28(4-2)17-19-29/h4,16-19H,2-3,5-15,20-27H2,1H3/q+2
InChIKeyKDKKPMUXPCUMPF-UHFFFAOYSA-N
XLogP7.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 15187995
1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096
1-ethenyl-4-hexylbenzene
CID 21225742
1-ethenyl-4-hexylbenzene;1-ethenyl-4-(methoxymethyl)benzene
CID 157182704
N-[(4-ethenylphenyl)methyl]-N-nonylnonan-1-amine
CID 14420661
N-dodecyl-N-[(4-ethenylphenyl)methyl]dodecan-1-amine
CID 14420666
hexakis(cyclopenta-1,3-diene);ethane;1-ethenyl-4-ethylbenzene;heptane;methane;tris(octane)
CID 158135421
1-[(4-ethenylphenyl)methyl]-1-methylpiperidin-1-ium chloride
CID 172752789
1,4,11,17,24,29,36-heptahexyl-4,11,14,17,24,29,36-heptamethyl-1,4,11,14,17,24,29,36-octazoniapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19(42),20,22(41),31,33,39,43-nonaene octabromide
CID 158587076
(4-ethenylphenyl)methyl-diethyl-octadecylazanium
CID 176773546
1-octyl-4-[(E)-4-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-enyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 162703008
1-ethenyl-4-(pentoxymethyl)benzene
CID 12541564

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane (CID 132595290) is 1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane is C=Cc1ccc(C[N+]23CC[N+](CCCCCCCCCCCCCC)(CC2)CC3)cc1.
What is the InChIKey of 1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is KDKKPMUXPCUMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-30-21-24-31(25-22-30,26-23-30)27-29-18-16-28(4-2)17-19-29/h4,16-19H,2-3,5-15,20-27H2,1H3/q+2.
What are the key properties of 1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane?
1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 426.73 g/mol, XLogP of 7.19, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 132595290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).