(4-ethenylphenyl)methyl-diethyl-octadecylazanium

C31H56N+ — CID 176773546

IUPAC(4-ethenylphenyl)methyl-diethyl-octadecylazanium
SMILESC=Cc1ccc(C[N+](CC)(CC)CCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C31H56N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-32(7-3,8-4)29-31-26-24-30(6-2)25-27-31/h6,24-27H,2,5,7-23,28-29H2,1,3-4H3/q+1
InChIKeyMGPRZBZCJSIRHP-UHFFFAOYSA-N
MW442.80 g/mol
LogP9.95
Rot. Bonds22

About (4-ethenylphenyl)methyl-diethyl-octadecylazanium

(4-ethenylphenyl)methyl-diethyl-octadecylazanium (PubChem CID 176773546) has the molecular formula C31H56N+ and a molecular weight of 442.80 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl-diethyl-octadecylazanium.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl-diethyl-octadecylazanium
PubChem CID176773546
Molecular FormulaC31H56N+
Molecular Weight442.80 g/mol
Exact Mass442.44
IUPAC Name(4-ethenylphenyl)methyl-diethyl-octadecylazanium
SMILESC=Cc1ccc(C[N+](CC)(CC)CCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C31H56N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-32(7-3,8-4)29-31-26-24-30(6-2)25-27-31/h6,24-27H,2,5,7-23,28-29H2,1,3-4H3/q+1
InChIKeyMGPRZBZCJSIRHP-UHFFFAOYSA-N
XLogP9.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.80
LogP ≤ 59.95
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

(4-ethenylphenyl)methyl-triethylazanium bromide
CID 11437971
benzyl-diethyl-octylazanium bromide
CID 71430300
1-ethenyl-4-hexylbenzene
CID 21225742
1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096
tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium
CID 87628846
ethane;styrene;tributyl(ethyl)azanium
CID 91367634
(3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride
CID 18793272
hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate
CID 73057770
benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride
CID 158505012
benzyl-didecyl-prop-2-enylazanium chloride
CID 87122462
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-tri(tetradecyl)azanium
CID 90292155

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl-diethyl-octadecylazanium?
The IUPAC name of (4-ethenylphenyl)methyl-diethyl-octadecylazanium (CID 176773546) is (4-ethenylphenyl)methyl-diethyl-octadecylazanium.
What is the SMILES notation for (4-ethenylphenyl)methyl-diethyl-octadecylazanium?
The canonical SMILES for (4-ethenylphenyl)methyl-diethyl-octadecylazanium is C=Cc1ccc(C[N+](CC)(CC)CCCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl-diethyl-octadecylazanium?
The InChIKey is MGPRZBZCJSIRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-32(7-3,8-4)29-31-26-24-30(6-2)25-27-31/h6,24-27H,2,5,7-23,28-29H2,1,3-4H3/q+1.
What are the key properties of (4-ethenylphenyl)methyl-diethyl-octadecylazanium?
(4-ethenylphenyl)methyl-diethyl-octadecylazanium has a molecular weight of 442.80 g/mol, XLogP of 9.95, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl-diethyl-octadecylazanium is sourced from PubChem (CID 176773546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).