dimethyl-phenyl-prop-2-enylazanium bromide

C11H16BrN — CID 17388668

IUPACdimethyl-phenyl-prop-2-enylazanium bromide
SMILESC=CC[N+](C)(C)c1ccccc1.[Br-]
InChIInChI=1S/C11H16N.BrH/c1-4-10-12(2,3)11-8-6-5-7-9-11;/h4-9H,1,10H2,2-3H3;1H/q+1;/p-1
InChIKeyFWMIBZVDBNNTGA-UHFFFAOYSA-M
MW242.16 g/mol
LogP-0.56
Rot. Bonds3

About dimethyl-phenyl-prop-2-enylazanium bromide

dimethyl-phenyl-prop-2-enylazanium bromide (PubChem CID 17388668) has the molecular formula C11H16BrN and a molecular weight of 242.16 g/mol. Its IUPAC name is dimethyl-phenyl-prop-2-enylazanium bromide.

Molecular Properties

Compound Namedimethyl-phenyl-prop-2-enylazanium bromide
PubChem CID17388668
Molecular FormulaC11H16BrN
Molecular Weight242.16 g/mol
Exact Mass241.05
IUPAC Namedimethyl-phenyl-prop-2-enylazanium bromide
SMILESC=CC[N+](C)(C)c1ccccc1.[Br-]
InChIInChI=1S/C11H16N.BrH/c1-4-10-12(2,3)11-8-6-5-7-9-11;/h4-9H,1,10H2,2-3H3;1H/q+1;/p-1
InChIKeyFWMIBZVDBNNTGA-UHFFFAOYSA-M
XLogP-0.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 5-0.56
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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Frequently Asked Questions

What is the IUPAC name of dimethyl-phenyl-prop-2-enylazanium bromide?
The IUPAC name of dimethyl-phenyl-prop-2-enylazanium bromide (CID 17388668) is dimethyl-phenyl-prop-2-enylazanium bromide.
What is the SMILES notation for dimethyl-phenyl-prop-2-enylazanium bromide?
The canonical SMILES for dimethyl-phenyl-prop-2-enylazanium bromide is C=CC[N+](C)(C)c1ccccc1.[Br-].
What is the InChIKey of dimethyl-phenyl-prop-2-enylazanium bromide?
The InChIKey is FWMIBZVDBNNTGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N.BrH/c1-4-10-12(2,3)11-8-6-5-7-9-11;/h4-9H,1,10H2,2-3H3;1H/q+1;/p-1.
What are the key properties of dimethyl-phenyl-prop-2-enylazanium bromide?
dimethyl-phenyl-prop-2-enylazanium bromide has a molecular weight of 242.16 g/mol, XLogP of -0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-phenyl-prop-2-enylazanium bromide is sourced from PubChem (CID 17388668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).