tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium

C24H46NO6+ — CID 165124048

IUPACtripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium
SMILESCCCC(=O)OC(CC[N+](CCC)(CCC)CCC)(OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C24H46NO6/c1-7-13-21(26)29-24(30-22(27)14-8-2,31-23(28)15-9-3)16-20-25(17-10-4,18-11-5)19-12-6/h7-20H2,1-6H3/q+1
InChIKeyIJJWMYHAEMDEEC-UHFFFAOYSA-N
MW444.63 g/mol
LogP5.11
Rot. Bonds18

About tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium

tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium (PubChem CID 165124048) has the molecular formula C24H46NO6+ and a molecular weight of 444.63 g/mol. Its IUPAC name is tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium.

Molecular Properties

Compound Nametripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium
PubChem CID165124048
Molecular FormulaC24H46NO6+
Molecular Weight444.63 g/mol
Exact Mass444.33
IUPAC Nametripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium
SMILESCCCC(=O)OC(CC[N+](CCC)(CCC)CCC)(OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C24H46NO6/c1-7-13-21(26)29-24(30-22(27)14-8-2,31-23(28)15-9-3)16-20-25(17-10-4,18-11-5)19-12-6/h7-20H2,1-6H3/q+1
InChIKeyIJJWMYHAEMDEEC-UHFFFAOYSA-N
XLogP5.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium
CID 165124050
CID 165124058
CID 165124058
(1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate
CID 141081907
3-ethyloctan-3-yl butanoate
CID 154020166
2-sulfanylpropan-2-yl butanoate
CID 142081562
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252
[2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium
CID 175442444
azanium;tetrapropylazanium;diacetate
CID 161363764
3-methoxy-3-oxopropanoate;tetrapropylazanium
CID 159144193
2,2-diethylbutanoic acid;tetrapropylazanium
CID 160796850
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661
antimony(3+);tetrapropylazanium
CID 18954503

Frequently Asked Questions

What is the IUPAC name of tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium?
The IUPAC name of tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium (CID 165124048) is tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium.
What is the SMILES notation for tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium?
The canonical SMILES for tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium is CCCC(=O)OC(CC[N+](CCC)(CCC)CCC)(OC(=O)CCC)OC(=O)CCC.
What is the InChIKey of tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium?
The InChIKey is IJJWMYHAEMDEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46NO6/c1-7-13-21(26)29-24(30-22(27)14-8-2,31-23(28)15-9-3)16-20-25(17-10-4,18-11-5)19-12-6/h7-20H2,1-6H3/q+1.
What are the key properties of tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium?
tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium has a molecular weight of 444.63 g/mol, XLogP of 5.11, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium is sourced from PubChem (CID 165124048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).