(3-ethenylphenyl)methyl-dimethyl-propylazanium bromide

C14H22BrN — CID 139678057

IUPAC(3-ethenylphenyl)methyl-dimethyl-propylazanium bromide
SMILESC=Cc1cccc(C[N+](C)(C)CCC)c1.[Br-]
InChIInChI=1S/C14H22N.BrH/c1-5-10-15(3,4)12-14-9-7-8-13(6-2)11-14;/h6-9,11H,2,5,10,12H2,1,3-4H3;1H/q+1;/p-1
InChIKeyMYTAQEMEIHQBIS-UHFFFAOYSA-M
MW284.24 g/mol
LogP0.32
Rot. Bonds5

About (3-ethenylphenyl)methyl-dimethyl-propylazanium bromide

(3-ethenylphenyl)methyl-dimethyl-propylazanium bromide (PubChem CID 139678057) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is (3-ethenylphenyl)methyl-dimethyl-propylazanium bromide.

Molecular Properties

Compound Name(3-ethenylphenyl)methyl-dimethyl-propylazanium bromide
PubChem CID139678057
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC Name(3-ethenylphenyl)methyl-dimethyl-propylazanium bromide
SMILESC=Cc1cccc(C[N+](C)(C)CCC)c1.[Br-]
InChIInChI=1S/C14H22N.BrH/c1-5-10-15(3,4)12-14-9-7-8-13(6-2)11-14;/h6-9,11H,2,5,10,12H2,1,3-4H3;1H/q+1;/p-1
InChIKeyMYTAQEMEIHQBIS-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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Frequently Asked Questions

What is the IUPAC name of (3-ethenylphenyl)methyl-dimethyl-propylazanium bromide?
The IUPAC name of (3-ethenylphenyl)methyl-dimethyl-propylazanium bromide (CID 139678057) is (3-ethenylphenyl)methyl-dimethyl-propylazanium bromide.
What is the SMILES notation for (3-ethenylphenyl)methyl-dimethyl-propylazanium bromide?
The canonical SMILES for (3-ethenylphenyl)methyl-dimethyl-propylazanium bromide is C=Cc1cccc(C[N+](C)(C)CCC)c1.[Br-].
What is the InChIKey of (3-ethenylphenyl)methyl-dimethyl-propylazanium bromide?
The InChIKey is MYTAQEMEIHQBIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N.BrH/c1-5-10-15(3,4)12-14-9-7-8-13(6-2)11-14;/h6-9,11H,2,5,10,12H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of (3-ethenylphenyl)methyl-dimethyl-propylazanium bromide?
(3-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 (3-ethenylphenyl)methyl-dimethyl-propylazanium bromide is sourced from PubChem (CID 139678057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).