dibutyl(3-phenoxypropyl)azanium

C17H30NO+ — CID 140631674

IUPACdibutyl(3-phenoxypropyl)azanium
SMILESCCCC[NH+](CCCC)CCCOc1ccccc1
InChIInChI=1S/C17H29NO/c1-3-5-13-18(14-6-4-2)15-10-16-19-17-11-8-7-9-12-17/h7-9,11-12H,3-6,10,13-16H2,1-2H3/p+1
InChIKeyQFNRAWSJCUBNPA-UHFFFAOYSA-O
MW264.43 g/mol
LogP2.94
Rot. Bonds11

About dibutyl(3-phenoxypropyl)azanium

dibutyl(3-phenoxypropyl)azanium (PubChem CID 140631674) has the molecular formula C17H30NO+ and a molecular weight of 264.43 g/mol. Its IUPAC name is dibutyl(3-phenoxypropyl)azanium.

Molecular Properties

Compound Namedibutyl(3-phenoxypropyl)azanium
PubChem CID140631674
Molecular FormulaC17H30NO+
Molecular Weight264.43 g/mol
Exact Mass264.23
IUPAC Namedibutyl(3-phenoxypropyl)azanium
SMILESCCCC[NH+](CCCC)CCCOc1ccccc1
InChIInChI=1S/C17H29NO/c1-3-5-13-18(14-6-4-2)15-10-16-19-17-11-8-7-9-12-17/h7-9,11-12H,3-6,10,13-16H2,1-2H3/p+1
InChIKeyQFNRAWSJCUBNPA-UHFFFAOYSA-O
XLogP2.94
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butyl-methyl-(2-phenoxyethyl)azanium
CID 2297101
pentoxybenzene;undecane
CID 174778179
diethyl(6-phenoxyhexyl)azanium
CID 2057301
CID 161224902
CID 161224902
azane;propoxybenzene
CID 66667480
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981
acetic acid;butoxybenzene
CID 162338086
2-pentoxyethoxybenzene
CID 54431229
butoxybenzene;propanal
CID 174367271
1,4-dibutoxybenzene;phenol
CID 174756360
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214

Frequently Asked Questions

What is the IUPAC name of dibutyl(3-phenoxypropyl)azanium?
The IUPAC name of dibutyl(3-phenoxypropyl)azanium (CID 140631674) is dibutyl(3-phenoxypropyl)azanium.
What is the SMILES notation for dibutyl(3-phenoxypropyl)azanium?
The canonical SMILES for dibutyl(3-phenoxypropyl)azanium is CCCC[NH+](CCCC)CCCOc1ccccc1.
What is the InChIKey of dibutyl(3-phenoxypropyl)azanium?
The InChIKey is QFNRAWSJCUBNPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29NO/c1-3-5-13-18(14-6-4-2)15-10-16-19-17-11-8-7-9-12-17/h7-9,11-12H,3-6,10,13-16H2,1-2H3/p+1.
What are the key properties of dibutyl(3-phenoxypropyl)azanium?
dibutyl(3-phenoxypropyl)azanium has a molecular weight of 264.43 g/mol, XLogP of 2.94, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl(3-phenoxypropyl)azanium is sourced from PubChem (CID 140631674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).