azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate

C27H57NO2 — CID 164852725

IUPACazanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate
SMILESCCCCCCCCCCC(CC)(CCCCCCCCCC)C(C)(C)C(=O)[O-].[NH4+]
InChIInChI=1S/C27H54O2.H3N/c1-6-9-11-13-15-17-19-21-23-27(8-3,26(4,5)25(28)29)24-22-20-18-16-14-12-10-7-2;/h6-24H2,1-5H3,(H,28,29);1H3
InChIKeyZKZKZPBYQSOTPC-UHFFFAOYSA-N
MW427.76 g/mol
LogP8.60
Rot. Bonds21

About azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate

azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate (PubChem CID 164852725) has the molecular formula C27H57NO2 and a molecular weight of 427.76 g/mol. Its IUPAC name is azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate.

Molecular Properties

Compound Nameazanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate
PubChem CID164852725
Molecular FormulaC27H57NO2
Molecular Weight427.76 g/mol
Exact Mass427.44
IUPAC Nameazanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate
SMILESCCCCCCCCCCC(CC)(CCCCCCCCCC)C(C)(C)C(=O)[O-].[NH4+]
InChIInChI=1S/C27H54O2.H3N/c1-6-9-11-13-15-17-19-21-23-27(8-3,26(4,5)25(28)29)24-22-20-18-16-14-12-10-7-2;/h6-24H2,1-5H3,(H,28,29);1H3
InChIKeyZKZKZPBYQSOTPC-UHFFFAOYSA-N
XLogP8.60
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.76
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate 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

2-hexyl-2-methylpentadecanoate
CID 57350898
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)
CID 102059876
calcium 2,2-didodecylpropanedioate
CID 153423845
bis(2-ethyl-2-methylheptanoate);manganese(2+)
CID 138394983
(2S)-2-azaniumyl-2-methyloctanoate
CID 36689547
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
copper(1+);2,2-dimethylheptanoate
CID 159491834
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
(2R)-2-ethyl-2-methylhexanoate
CID 86308625
dilithium;2-tert-butyl-2-heptylpropanedioate
CID 139411367
chlorotin(3+);tris(2,2-dibutyloctadecanoate)
CID 173446918

Frequently Asked Questions

What is the IUPAC name of azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate?
The IUPAC name of azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate (CID 164852725) is azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate.
What is the SMILES notation for azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate?
The canonical SMILES for azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate is CCCCCCCCCCC(CC)(CCCCCCCCCC)C(C)(C)C(=O)[O-].[NH4+].
What is the InChIKey of azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate?
The InChIKey is ZKZKZPBYQSOTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2.H3N/c1-6-9-11-13-15-17-19-21-23-27(8-3,26(4,5)25(28)29)24-22-20-18-16-14-12-10-7-2;/h6-24H2,1-5H3,(H,28,29);1H3.
What are the key properties of azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate?
azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate has a molecular weight of 427.76 g/mol, XLogP of 8.60, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate is sourced from PubChem (CID 164852725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).