tri(octanoyl)-(2-oxononyl)azanium

C33H62NO4+ — CID 141007241

IUPACtri(octanoyl)-(2-oxononyl)azanium
SMILESCCCCCCCC(=O)C[N+](C(=O)CCCCCCC)(C(=O)CCCCCCC)C(=O)CCCCCCC
InChIInChI=1S/C33H62NO4/c1-5-9-13-17-21-25-30(35)29-34(31(36)26-22-18-14-10-6-2,32(37)27-23-19-15-11-7-3)33(38)28-24-20-16-12-8-4/h5-29H2,1-4H3/q+1
InChIKeySCJYZBCWAXUYTB-UHFFFAOYSA-N
MW536.86 g/mol
LogP9.39
Rot. Bonds26

About tri(octanoyl)-(2-oxononyl)azanium

tri(octanoyl)-(2-oxononyl)azanium (PubChem CID 141007241) has the molecular formula C33H62NO4+ and a molecular weight of 536.86 g/mol. Its IUPAC name is tri(octanoyl)-(2-oxononyl)azanium.

Molecular Properties

Compound Nametri(octanoyl)-(2-oxononyl)azanium
PubChem CID141007241
Molecular FormulaC33H62NO4+
Molecular Weight536.86 g/mol
Exact Mass536.47
IUPAC Nametri(octanoyl)-(2-oxononyl)azanium
SMILESCCCCCCCC(=O)C[N+](C(=O)CCCCCCC)(C(=O)CCCCCCC)C(=O)CCCCCCC
InChIInChI=1S/C33H62NO4/c1-5-9-13-17-21-25-30(35)29-34(31(36)26-22-18-14-10-6-2,32(37)27-23-19-15-11-7-3)33(38)28-24-20-16-12-8-4/h5-29H2,1-4H3/q+1
InChIKeySCJYZBCWAXUYTB-UHFFFAOYSA-N
XLogP9.39
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.86
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl-tri(octanoyl)azanium
CID 88828447
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
di(dodecanoyl)-dimethylazanium
CID 46207720
ethene;tridecan-7-one
CID 159715360
octadecan-4-one
CID 551672

Frequently Asked Questions

What is the IUPAC name of tri(octanoyl)-(2-oxononyl)azanium?
The IUPAC name of tri(octanoyl)-(2-oxononyl)azanium (CID 141007241) is tri(octanoyl)-(2-oxononyl)azanium.
What is the SMILES notation for tri(octanoyl)-(2-oxononyl)azanium?
The canonical SMILES for tri(octanoyl)-(2-oxononyl)azanium is CCCCCCCC(=O)C[N+](C(=O)CCCCCCC)(C(=O)CCCCCCC)C(=O)CCCCCCC.
What is the InChIKey of tri(octanoyl)-(2-oxononyl)azanium?
The InChIKey is SCJYZBCWAXUYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62NO4/c1-5-9-13-17-21-25-30(35)29-34(31(36)26-22-18-14-10-6-2,32(37)27-23-19-15-11-7-3)33(38)28-24-20-16-12-8-4/h5-29H2,1-4H3/q+1.
What are the key properties of tri(octanoyl)-(2-oxononyl)azanium?
tri(octanoyl)-(2-oxononyl)azanium has a molecular weight of 536.86 g/mol, XLogP of 9.39, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tri(octanoyl)-(2-oxononyl)azanium is sourced from PubChem (CID 141007241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).