2-hydroxypropanoate;tritriacontan-17-ylazanium

C36H75NO3 — CID 139671154

IUPAC2-hydroxypropanoate;tritriacontan-17-ylazanium
SMILESCC(O)C(=O)[O-].CCCCCCCCCCCCCCCCC([NH3+])CCCCCCCCCCCCCCCC
InChIInChI=1S/C33H69N.C3H6O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(4)3(5)6/h33H,3-32,34H2,1-2H3;2,4H,1H3,(H,5,6)
InChIKeyOBOUVXVKYCIWPJ-UHFFFAOYSA-N
MW570.00 g/mol
LogP9.46
Rot. Bonds31

About 2-hydroxypropanoate;tritriacontan-17-ylazanium

2-hydroxypropanoate;tritriacontan-17-ylazanium (PubChem CID 139671154) has the molecular formula C36H75NO3 and a molecular weight of 570.00 g/mol. Its IUPAC name is 2-hydroxypropanoate;tritriacontan-17-ylazanium.

Molecular Properties

Compound Name2-hydroxypropanoate;tritriacontan-17-ylazanium
PubChem CID139671154
Molecular FormulaC36H75NO3
Molecular Weight570.00 g/mol
Exact Mass569.57
IUPAC Name2-hydroxypropanoate;tritriacontan-17-ylazanium
SMILESCC(O)C(=O)[O-].CCCCCCCCCCCCCCCCC([NH3+])CCCCCCCCCCCCCCCC
InChIInChI=1S/C33H69N.C3H6O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(4)3(5)6/h33H,3-32,34H2,1-2H3;2,4H,1H3,(H,5,6)
InChIKeyOBOUVXVKYCIWPJ-UHFFFAOYSA-N
XLogP9.46
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.00
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecylazanium;2-hydroxypropanoate
CID 53471559
heptatriacontan-19-ylazanium
CID 22345110
3-azaniumylnonanoate
CID 78263534
henicosan-11-ylazanium
CID 22645794
2,3-dioctadecylbutanedioate
CID 21183582
(2S,3S)-2-azaniumyl-3-hydroxynonanoate
CID 7356892
(2S)-2-hydroxyoctadecanoate
CID 21145041
2-hydroxydocosanoate
CID 22361325
(2R,3S)-2-hexyl-3-hydroxydecanoate
CID 129320425
strontium bis(2-hydroxytetradecanoate)
CID 19990057
azanium 2-hydroxydodecanoate
CID 139935066
zinc bis(2-hydroxyhexadecanoate)
CID 159204851

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropanoate;tritriacontan-17-ylazanium?
The IUPAC name of 2-hydroxypropanoate;tritriacontan-17-ylazanium (CID 139671154) is 2-hydroxypropanoate;tritriacontan-17-ylazanium.
What is the SMILES notation for 2-hydroxypropanoate;tritriacontan-17-ylazanium?
The canonical SMILES for 2-hydroxypropanoate;tritriacontan-17-ylazanium is CC(O)C(=O)[O-].CCCCCCCCCCCCCCCCC([NH3+])CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxypropanoate;tritriacontan-17-ylazanium?
The InChIKey is OBOUVXVKYCIWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H69N.C3H6O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(4)3(5)6/h33H,3-32,34H2,1-2H3;2,4H,1H3,(H,5,6).
What are the key properties of 2-hydroxypropanoate;tritriacontan-17-ylazanium?
2-hydroxypropanoate;tritriacontan-17-ylazanium has a molecular weight of 570.00 g/mol, XLogP of 9.46, 31 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropanoate;tritriacontan-17-ylazanium is sourced from PubChem (CID 139671154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).