1-phenylbutyl(tripropyl)azanium

C19H34N+ — CID 174669968

IUPAC1-phenylbutyl(tripropyl)azanium
SMILESCCCC(c1ccccc1)[N+](CCC)(CCC)CCC
InChIInChI=1S/C19H34N/c1-5-12-19(18-13-10-9-11-14-18)20(15-6-2,16-7-3)17-8-4/h9-11,13-14,19H,5-8,12,15-17H2,1-4H3/q+1
InChIKeyXKRYWQSLKNTNAZ-UHFFFAOYSA-N
MW276.49 g/mol
LogP5.57
Rot. Bonds10

About 1-phenylbutyl(tripropyl)azanium

1-phenylbutyl(tripropyl)azanium (PubChem CID 174669968) has the molecular formula C19H34N+ and a molecular weight of 276.49 g/mol. Its IUPAC name is 1-phenylbutyl(tripropyl)azanium.

Molecular Properties

Compound Name1-phenylbutyl(tripropyl)azanium
PubChem CID174669968
Molecular FormulaC19H34N+
Molecular Weight276.49 g/mol
Exact Mass276.27
IUPAC Name1-phenylbutyl(tripropyl)azanium
SMILESCCCC(c1ccccc1)[N+](CCC)(CCC)CCC
InChIInChI=1S/C19H34N/c1-5-12-19(18-13-10-9-11-14-18)20(15-6-2,16-7-3)17-8-4/h9-11,13-14,19H,5-8,12,15-17H2,1-4H3/q+1
InChIKeyXKRYWQSLKNTNAZ-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.49
LogP ≤ 55.57
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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Related Compounds

triethyl-(2-hydroxy-1-phenylethyl)azanium
CID 19964078
pentan-2-ylbenzene
CID 17627
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
1-phenylbutylsilane
CID 173332415
CID 19876403
CID 19876403
trimethyl(1-phenyloctadecyl)azanium
CID 21424303
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
trimethyl(1-phenyloctadecyl)azanium chloride
CID 21424302
sodium 1-phenylbutan-1-olate
CID 70503341
potassium 1-phenylbutan-1-olate
CID 70503284
ethyl-dimethyl-(1-phenylpentadecyl)azanium
CID 87218313
ethyl-dimethyl-(1-phenyloctadecyl)azanium
CID 140807107

Frequently Asked Questions

What is the IUPAC name of 1-phenylbutyl(tripropyl)azanium?
The IUPAC name of 1-phenylbutyl(tripropyl)azanium (CID 174669968) is 1-phenylbutyl(tripropyl)azanium.
What is the SMILES notation for 1-phenylbutyl(tripropyl)azanium?
The canonical SMILES for 1-phenylbutyl(tripropyl)azanium is CCCC(c1ccccc1)[N+](CCC)(CCC)CCC.
What is the InChIKey of 1-phenylbutyl(tripropyl)azanium?
The InChIKey is XKRYWQSLKNTNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N/c1-5-12-19(18-13-10-9-11-14-18)20(15-6-2,16-7-3)17-8-4/h9-11,13-14,19H,5-8,12,15-17H2,1-4H3/q+1.
What are the key properties of 1-phenylbutyl(tripropyl)azanium?
1-phenylbutyl(tripropyl)azanium has a molecular weight of 276.49 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbutyl(tripropyl)azanium is sourced from PubChem (CID 174669968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).