[4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide

C22H38BrN2+ — CID 54610948

IUPAC[4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide
SMILESC=CC[N+](CC)(CC)Cc1ccc(C[N+](CC)(CC)CC=C)cc1.[Br-]
InChIInChI=1S/C22H38N2.BrH/c1-7-17-23(9-3,10-4)19-21-13-15-22(16-14-21)20-24(11-5,12-6)18-8-2;/h7-8,13-16H,1-2,9-12,17-20H2,3-6H3;1H/q+2;/p-1
InChIKeyHFVPOWYJQXRADD-UHFFFAOYSA-M
MW410.46 g/mol
LogP1.78
Rot. Bonds12

About [4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide

[4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide (PubChem CID 54610948) has the molecular formula C22H38BrN2+ and a molecular weight of 410.46 g/mol. Its IUPAC name is [4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide.

Molecular Properties

Compound Name[4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide
PubChem CID54610948
Molecular FormulaC22H38BrN2+
Molecular Weight410.46 g/mol
Exact Mass409.22
IUPAC Name[4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide
SMILESC=CC[N+](CC)(CC)Cc1ccc(C[N+](CC)(CC)CC=C)cc1.[Br-]
InChIInChI=1S/C22H38N2.BrH/c1-7-17-23(9-3,10-4)19-21-13-15-22(16-14-21)20-24(11-5,12-6)18-8-2;/h7-8,13-16H,1-2,9-12,17-20H2,3-6H3;1H/q+2;/p-1
InChIKeyHFVPOWYJQXRADD-UHFFFAOYSA-M
XLogP1.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.78
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

(4-ethenylphenyl)methyl-triethylazanium bromide
CID 11437971
tribenzyl(prop-2-enyl)azanium
CID 22283727
benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate
CID 174608123
benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate
CID 87531454
prop-1-ene;triethyl(prop-2-enyl)azanium;bromide
CID 175521328
hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate
CID 73057770
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
(4-tert-butylphenyl)methyl-triethylazanium bromide
CID 89051446
benzyl-didecyl-prop-2-enylazanium chloride
CID 87122462
triethyl-[(4-fluorophenyl)methyl]azanium
CID 178182552
triethyl-[(4-methylphenyl)methyl]azanium hydroxide
CID 23165760
benzyl(triethyl)azanium;prop-2-enamide;bromide
CID 88664409

Frequently Asked Questions

What is the IUPAC name of [4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide?
The IUPAC name of [4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide (CID 54610948) is [4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide.
What is the SMILES notation for [4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide?
The canonical SMILES for [4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide is C=CC[N+](CC)(CC)Cc1ccc(C[N+](CC)(CC)CC=C)cc1.[Br-].
What is the InChIKey of [4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide?
The InChIKey is HFVPOWYJQXRADD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H38N2.BrH/c1-7-17-23(9-3,10-4)19-21-13-15-22(16-14-21)20-24(11-5,12-6)18-8-2;/h7-8,13-16H,1-2,9-12,17-20H2,3-6H3;1H/q+2;/p-1.
What are the key properties of [4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide?
[4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide has a molecular weight of 410.46 g/mol, XLogP of 1.78, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide is sourced from PubChem (CID 54610948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).