tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium

C28H54NO6+ — CID 165124050

IUPACtributyl-[4,4,4-tri(butanoyloxy)butyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC(OC(=O)CCC)(OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C28H54NO6/c1-7-13-21-29(22-14-8-2,23-15-9-3)24-16-20-28(33-25(30)17-10-4,34-26(31)18-11-5)35-27(32)19-12-6/h7-24H2,1-6H3/q+1
InChIKeyIEHCMBVKIXKJPD-UHFFFAOYSA-N
MW500.74 g/mol
LogP6.67
Rot. Bonds22

About tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium

tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium (PubChem CID 165124050) has the molecular formula C28H54NO6+ and a molecular weight of 500.74 g/mol. Its IUPAC name is tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium.

Molecular Properties

Compound Nametributyl-[4,4,4-tri(butanoyloxy)butyl]azanium
PubChem CID165124050
Molecular FormulaC28H54NO6+
Molecular Weight500.74 g/mol
Exact Mass500.39
IUPAC Nametributyl-[4,4,4-tri(butanoyloxy)butyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC(OC(=O)CCC)(OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C28H54NO6/c1-7-13-21-29(22-14-8-2,23-15-9-3)24-16-20-28(33-25(30)17-10-4,34-26(31)18-11-5)35-27(32)19-12-6/h7-24H2,1-6H3/q+1
InChIKeyIEHCMBVKIXKJPD-UHFFFAOYSA-N
XLogP6.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.74
LogP ≤ 56.67
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

tripropyl-[3,3,3-tri(butanoyloxy)propyl]azanium
CID 165124048
(1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate
CID 141081907
3-ethyloctan-3-yl butanoate
CID 154020166
CID 165124058
CID 165124058
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252
bis(tetrabutylazanium);carbonate
CID 14746847
pentanedioic acid;tetrabutylazanium
CID 87067487
tributyl(2-hexadecanoyloxyethyl)azanium
CID 10951736
tetrabutylazanium;urea;bromide
CID 158111645
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
sodium;carbonic acid;hydride;tetrabutylazanium;hydrobromide
CID 173184972

Frequently Asked Questions

What is the IUPAC name of tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium?
The IUPAC name of tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium (CID 165124050) is tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium.
What is the SMILES notation for tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium?
The canonical SMILES for tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium is CCCC[N+](CCCC)(CCCC)CCCC(OC(=O)CCC)(OC(=O)CCC)OC(=O)CCC.
What is the InChIKey of tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium?
The InChIKey is IEHCMBVKIXKJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54NO6/c1-7-13-21-29(22-14-8-2,23-15-9-3)24-16-20-28(33-25(30)17-10-4,34-26(31)18-11-5)35-27(32)19-12-6/h7-24H2,1-6H3/q+1.
What are the key properties of tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium?
tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium has a molecular weight of 500.74 g/mol, XLogP of 6.67, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[4,4,4-tri(butanoyloxy)butyl]azanium is sourced from PubChem (CID 165124050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).