tri(hexanoyloxy)-propylazanium

C21H40NO6+ — CID 151860361

IUPACtri(hexanoyloxy)-propylazanium
SMILESCCCCCC(=O)O[N+](CCC)(OC(=O)CCCCC)OC(=O)CCCCC
InChIInChI=1S/C21H40NO6/c1-5-9-12-15-19(23)26-22(18-8-4,27-20(24)16-13-10-6-2)28-21(25)17-14-11-7-3/h5-18H2,1-4H3/q+1
InChIKeySKOWCJPSSQTPRQ-UHFFFAOYSA-N
MW402.55 g/mol
LogP5.33
Rot. Bonds17

About tri(hexanoyloxy)-propylazanium

tri(hexanoyloxy)-propylazanium (PubChem CID 151860361) has the molecular formula C21H40NO6+ and a molecular weight of 402.55 g/mol. Its IUPAC name is tri(hexanoyloxy)-propylazanium.

Molecular Properties

Compound Nametri(hexanoyloxy)-propylazanium
PubChem CID151860361
Molecular FormulaC21H40NO6+
Molecular Weight402.55 g/mol
Exact Mass402.29
IUPAC Nametri(hexanoyloxy)-propylazanium
SMILESCCCCCC(=O)O[N+](CCC)(OC(=O)CCCCC)OC(=O)CCCCC
InChIInChI=1S/C21H40NO6/c1-5-9-12-15-19(23)26-22(18-8-4,27-20(24)16-13-10-6-2)28-21(25)17-14-11-7-3/h5-18H2,1-4H3/q+1
InChIKeySKOWCJPSSQTPRQ-UHFFFAOYSA-N
XLogP5.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tri(hexanoyloxy)-propylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecanoyl dodecanoate;sulfane
CID 174888621
2-hydroxybutan-2-yl-propyl-di(tetradecanoyloxy)azanium
CID 175557183
trimethyl(pentanoyloxy)azanium
CID 101455348
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
henicosanoyl docosanoate
CID 175302110
heptadecanoyl heptadecaneperoxoate
CID 53438513
pentadecanoyl hexadecanoate
CID 87499774
europium(3+);hexanoyl hexanoate;trichloride
CID 174528713
ditetradecanoyl hexanedioate
CID 175560209
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591

Frequently Asked Questions

What is the IUPAC name of tri(hexanoyloxy)-propylazanium?
The IUPAC name of tri(hexanoyloxy)-propylazanium (CID 151860361) is tri(hexanoyloxy)-propylazanium.
What is the SMILES notation for tri(hexanoyloxy)-propylazanium?
The canonical SMILES for tri(hexanoyloxy)-propylazanium is CCCCCC(=O)O[N+](CCC)(OC(=O)CCCCC)OC(=O)CCCCC.
What is the InChIKey of tri(hexanoyloxy)-propylazanium?
The InChIKey is SKOWCJPSSQTPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40NO6/c1-5-9-12-15-19(23)26-22(18-8-4,27-20(24)16-13-10-6-2)28-21(25)17-14-11-7-3/h5-18H2,1-4H3/q+1.
What are the key properties of tri(hexanoyloxy)-propylazanium?
tri(hexanoyloxy)-propylazanium has a molecular weight of 402.55 g/mol, XLogP of 5.33, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tri(hexanoyloxy)-propylazanium is sourced from PubChem (CID 151860361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).