but-3-enyl-dimethyl-phenylazanium

C12H18N+ — CID 141437462

IUPACbut-3-enyl-dimethyl-phenylazanium
SMILESC=CCC[N+](C)(C)c1ccccc1
InChIInChI=1S/C12H18N/c1-4-5-11-13(2,3)12-9-7-6-8-10-12/h4,6-10H,1,5,11H2,2-3H3/q+1
InChIKeyYSQFIICVFBFEEY-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.83
Rot. Bonds4

About but-3-enyl-dimethyl-phenylazanium

but-3-enyl-dimethyl-phenylazanium (PubChem CID 141437462) has the molecular formula C12H18N+ and a molecular weight of 176.28 g/mol. Its IUPAC name is but-3-enyl-dimethyl-phenylazanium.

Molecular Properties

Compound Namebut-3-enyl-dimethyl-phenylazanium
PubChem CID141437462
Molecular FormulaC12H18N+
Molecular Weight176.28 g/mol
Exact Mass176.14
IUPAC Namebut-3-enyl-dimethyl-phenylazanium
SMILESC=CCC[N+](C)(C)c1ccccc1
InChIInChI=1S/C12H18N/c1-4-5-11-13(2,3)12-9-7-6-8-10-12/h4,6-10H,1,5,11H2,2-3H3/q+1
InChIKeyYSQFIICVFBFEEY-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.83
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

dimethyl-phenyl-prop-2-enylazanium bromide
CID 17388668
dimethyl-phenyl-prop-2-enylazanium acetate
CID 163299639
dimethyl-octadec-9-enyl-phenylazanium
CID 123303773
dimethyl-octyl-phenylazanium
CID 54404840
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741
dodecyl-dimethyl-phenylazanium hydroxide
CID 70585680
(S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium
CID 163299620
2,2-dimethylpropyl-dimethyl-phenylazanium
CID 3669875
triphenyl(prop-2-enyl)azanium chloride
CID 68811649
benzyl-but-3-enyl-dodecyl-methylazanium chloride
CID 87157905
ethyl-dimethyl-phenylazanium hexafluorophosphate
CID 139243460
benzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium
CID 174873458

Frequently Asked Questions

What is the IUPAC name of but-3-enyl-dimethyl-phenylazanium?
The IUPAC name of but-3-enyl-dimethyl-phenylazanium (CID 141437462) is but-3-enyl-dimethyl-phenylazanium.
What is the SMILES notation for but-3-enyl-dimethyl-phenylazanium?
The canonical SMILES for but-3-enyl-dimethyl-phenylazanium is C=CCC[N+](C)(C)c1ccccc1.
What is the InChIKey of but-3-enyl-dimethyl-phenylazanium?
The InChIKey is YSQFIICVFBFEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N/c1-4-5-11-13(2,3)12-9-7-6-8-10-12/h4,6-10H,1,5,11H2,2-3H3/q+1.
What are the key properties of but-3-enyl-dimethyl-phenylazanium?
but-3-enyl-dimethyl-phenylazanium has a molecular weight of 176.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl-dimethyl-phenylazanium is sourced from PubChem (CID 141437462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).