3-phenylpropanoate;tetrabutylazanium

C25H45NO2 — CID 164672874

IUPAC3-phenylpropanoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])CCc1ccccc1
InChIInChI=1S/C16H36N.C9H10O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-9(11)7-6-8-4-2-1-3-5-8/h5-16H2,1-4H3;1-5H,6-7H2,(H,10,11)/q+1;/p-1
InChIKeyFBUFKARMDPCGDB-UHFFFAOYSA-M
MW391.64 g/mol
LogP5.37
Rot. Bonds15

About 3-phenylpropanoate;tetrabutylazanium

3-phenylpropanoate;tetrabutylazanium (PubChem CID 164672874) has the molecular formula C25H45NO2 and a molecular weight of 391.64 g/mol. Its IUPAC name is 3-phenylpropanoate;tetrabutylazanium.

Molecular Properties

Compound Name3-phenylpropanoate;tetrabutylazanium
PubChem CID164672874
Molecular FormulaC25H45NO2
Molecular Weight391.64 g/mol
Exact Mass391.35
IUPAC Name3-phenylpropanoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])CCc1ccccc1
InChIInChI=1S/C16H36N.C9H10O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-9(11)7-6-8-4-2-1-3-5-8/h5-16H2,1-4H3;1-5H,6-7H2,(H,10,11)/q+1;/p-1
InChIKeyFBUFKARMDPCGDB-UHFFFAOYSA-M
XLogP5.37
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.64
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium
CID 14479936
bis(benzyl-dodecyl-dimethylazanium);butanedioate
CID 118659054
carbonic acid;pentylbenzene
CID 157127683
disodium;dodecylbenzene;hydrogen sulfate;octadecanoate
CID 67779751
trihexyl(3-phenylpropyl)azanium hydroxide
CID 175394701
acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate
CID 175553455
19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661
calcium bis(4-phenylbutanoate)
CID 11187721
lithium 4-phenylbutanoate
CID 50923149
butylbenzene;carbonic acid
CID 158278492
bis(tetrabutylazanium);carbonate
CID 14746847

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropanoate;tetrabutylazanium?
The IUPAC name of 3-phenylpropanoate;tetrabutylazanium (CID 164672874) is 3-phenylpropanoate;tetrabutylazanium.
What is the SMILES notation for 3-phenylpropanoate;tetrabutylazanium?
The canonical SMILES for 3-phenylpropanoate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])CCc1ccccc1.
What is the InChIKey of 3-phenylpropanoate;tetrabutylazanium?
The InChIKey is FBUFKARMDPCGDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C9H10O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-9(11)7-6-8-4-2-1-3-5-8/h5-16H2,1-4H3;1-5H,6-7H2,(H,10,11)/q+1;/p-1.
What are the key properties of 3-phenylpropanoate;tetrabutylazanium?
3-phenylpropanoate;tetrabutylazanium has a molecular weight of 391.64 g/mol, XLogP of 5.37, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropanoate;tetrabutylazanium is sourced from PubChem (CID 164672874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).