dimethyl-(2-phenylethyl)-propylazanium

C13H22N+ — CID 102214830

IUPACdimethyl-(2-phenylethyl)-propylazanium
SMILESCCC[N+](C)(C)CCc1ccccc1
InChIInChI=1S/C13H22N/c1-4-11-14(2,3)12-10-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3/q+1
InChIKeyQKXONDVLPWORTC-UHFFFAOYSA-N
MW192.33 g/mol
LogP2.72
Rot. Bonds5

About dimethyl-(2-phenylethyl)-propylazanium

dimethyl-(2-phenylethyl)-propylazanium (PubChem CID 102214830) has the molecular formula C13H22N+ and a molecular weight of 192.33 g/mol. Its IUPAC name is dimethyl-(2-phenylethyl)-propylazanium.

Molecular Properties

Compound Namedimethyl-(2-phenylethyl)-propylazanium
PubChem CID102214830
Molecular FormulaC13H22N+
Molecular Weight192.33 g/mol
Exact Mass192.17
IUPAC Namedimethyl-(2-phenylethyl)-propylazanium
SMILESCCC[N+](C)(C)CCc1ccccc1
InChIInChI=1S/C13H22N/c1-4-11-14(2,3)12-10-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3/q+1
InChIKeyQKXONDVLPWORTC-UHFFFAOYSA-N
XLogP2.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 52.72
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 dimethyl-(2-phenylethyl)-propylazanium?
The IUPAC name of dimethyl-(2-phenylethyl)-propylazanium (CID 102214830) is dimethyl-(2-phenylethyl)-propylazanium.
What is the SMILES notation for dimethyl-(2-phenylethyl)-propylazanium?
The canonical SMILES for dimethyl-(2-phenylethyl)-propylazanium is CCC[N+](C)(C)CCc1ccccc1.
What is the InChIKey of dimethyl-(2-phenylethyl)-propylazanium?
The InChIKey is QKXONDVLPWORTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N/c1-4-11-14(2,3)12-10-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3/q+1.
What are the key properties of dimethyl-(2-phenylethyl)-propylazanium?
dimethyl-(2-phenylethyl)-propylazanium has a molecular weight of 192.33 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-phenylethyl)-propylazanium is sourced from PubChem (CID 102214830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).