(4-ethenylphenyl)methyl-dimethyl-propylazanium bromide

C14H22BrN — CID 139678038

IUPAC(4-ethenylphenyl)methyl-dimethyl-propylazanium bromide
SMILESC=Cc1ccc(C[N+](C)(C)CCC)cc1.[Br-]
InChIInChI=1S/C14H22N.BrH/c1-5-11-15(3,4)12-14-9-7-13(6-2)8-10-14;/h6-10H,2,5,11-12H2,1,3-4H3;1H/q+1;/p-1
InChIKeyLUXVQKBJMMDWQA-UHFFFAOYSA-M
MW284.24 g/mol
LogP0.32
Rot. Bonds5

About (4-ethenylphenyl)methyl-dimethyl-propylazanium bromide

(4-ethenylphenyl)methyl-dimethyl-propylazanium bromide (PubChem CID 139678038) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl-dimethyl-propylazanium bromide.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl-dimethyl-propylazanium bromide
PubChem CID139678038
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC Name(4-ethenylphenyl)methyl-dimethyl-propylazanium bromide
SMILESC=Cc1ccc(C[N+](C)(C)CCC)cc1.[Br-]
InChIInChI=1S/C14H22N.BrH/c1-5-11-15(3,4)12-14-9-7-13(6-2)8-10-14;/h6-10H,2,5,11-12H2,1,3-4H3;1H/q+1;/p-1
InChIKeyLUXVQKBJMMDWQA-UHFFFAOYSA-M
XLogP0.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3-ethenylphenyl)methyl-dimethyl-propylazanium bromide
CID 139678057
(4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium
CID 20764952
(4-ethenylphenyl)methyl-triethylazanium bromide
CID 11437971
3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate
CID 12047776
(4-ethenylphenyl)methyl-diethyl-octadecylazanium
CID 176773546
benzyl-dimethyl-propylazanium;boranuide
CID 173258032
(4-butan-2-ylphenyl)methyl-dimethyl-propylazanium
CID 59814904
(4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate
CID 71406708
(4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
CID 156509268
(4-ethenylphenyl)methylazanium
CID 86307073
tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium
CID 87628846
1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl-dimethyl-propylazanium bromide?
The IUPAC name of (4-ethenylphenyl)methyl-dimethyl-propylazanium bromide (CID 139678038) is (4-ethenylphenyl)methyl-dimethyl-propylazanium bromide.
What is the SMILES notation for (4-ethenylphenyl)methyl-dimethyl-propylazanium bromide?
The canonical SMILES for (4-ethenylphenyl)methyl-dimethyl-propylazanium bromide is C=Cc1ccc(C[N+](C)(C)CCC)cc1.[Br-].
What is the InChIKey of (4-ethenylphenyl)methyl-dimethyl-propylazanium bromide?
The InChIKey is LUXVQKBJMMDWQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N.BrH/c1-5-11-15(3,4)12-14-9-7-13(6-2)8-10-14;/h6-10H,2,5,11-12H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of (4-ethenylphenyl)methyl-dimethyl-propylazanium bromide?
(4-ethenylphenyl)methyl-dimethyl-propylazanium bromide has a molecular weight of 284.24 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl-dimethyl-propylazanium bromide is sourced from PubChem (CID 139678038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).