1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide

C15H22BrN — CID 157213968

IUPAC1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide
SMILESC=C(C[N+]1(C)CCCCC1)c1ccccc1.[Br-]
InChIInChI=1S/C15H22N.BrH/c1-14(15-9-5-3-6-10-15)13-16(2)11-7-4-8-12-16;/h3,5-6,9-10H,1,4,7-8,11-13H2,2H3;1H/q+1;/p-1
InChIKeyLWLBXOKYKOKZBW-UHFFFAOYSA-M
MW296.25 g/mol
LogP0.33
Rot. Bonds3

About 1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide

1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide (PubChem CID 157213968) has the molecular formula C15H22BrN and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide.

Molecular Properties

Compound Name1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide
PubChem CID157213968
Molecular FormulaC15H22BrN
Molecular Weight296.25 g/mol
Exact Mass295.09
IUPAC Name1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide
SMILESC=C(C[N+]1(C)CCCCC1)c1ccccc1.[Br-]
InChIInChI=1S/C15H22N.BrH/c1-14(15-9-5-3-6-10-15)13-16(2)11-7-4-8-12-16;/h3,5-6,9-10H,1,4,7-8,11-13H2,2H3;1H/q+1;/p-1
InChIKeyLWLBXOKYKOKZBW-UHFFFAOYSA-M
XLogP0.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide
CID 3030672
bis(cyclopentane);bis(1-phenylethenol);titanium(2+)
CID 22837019
pent-1-en-2-ylbenzene
CID 521761
1-benzyl-1-methylpiperidin-1-ium perchlorate
CID 71388575
1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 22514
4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride
CID 132899157
2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide
CID 54604343
4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile
CID 134105313
(2R)-2-methyl-4-phenylpent-4-en-1-ol
CID 10535285
trimethyl(2-phenylprop-2-enyl)azanium
CID 10901234
2-phenylprop-2-en-1-amine;propane
CID 143101756
hydroxy-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-diphenylsilane
CID 12518949

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide?
The IUPAC name of 1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide (CID 157213968) is 1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide.
What is the SMILES notation for 1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide?
The canonical SMILES for 1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide is C=C(C[N+]1(C)CCCCC1)c1ccccc1.[Br-].
What is the InChIKey of 1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide?
The InChIKey is LWLBXOKYKOKZBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N.BrH/c1-14(15-9-5-3-6-10-15)13-16(2)11-7-4-8-12-16;/h3,5-6,9-10H,1,4,7-8,11-13H2,2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide?
1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide has a molecular weight of 296.25 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide is sourced from PubChem (CID 157213968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).