dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride

C55H110ClNO — CID 175250039

IUPACdotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)CC(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C55H110NO.ClH/c1-5-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-53-56(4,52-7-3)54-55(57)51-49-47-45-43-41-39-37-21-19-17-15-13-11-9-6-2;/h7H,3,5-6,8-54H2,1-2,4H3;1H/q+1;/p-1
InChIKeyGCCMSGJNWPTKKC-UHFFFAOYSA-M
MW836.94 g/mol
LogP16.18
Rot. Bonds51

About dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride

dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride (PubChem CID 175250039) has the molecular formula C55H110ClNO and a molecular weight of 836.94 g/mol. Its IUPAC name is dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride.

Molecular Properties

Compound Namedotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride
PubChem CID175250039
Molecular FormulaC55H110ClNO
Molecular Weight836.94 g/mol
Exact Mass835.83
IUPAC Namedotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)CC(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C55H110NO.ClH/c1-5-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-53-56(4,52-7-3)54-55(57)51-49-47-45-43-41-39-37-21-19-17-15-13-11-9-6-2;/h7H,3,5-6,8-54H2,1-2,4H3;1H/q+1;/p-1
InChIKeyGCCMSGJNWPTKKC-UHFFFAOYSA-M
XLogP16.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds51
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.94
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride?
The IUPAC name of dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride (CID 175250039) is dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride.
What is the SMILES notation for dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride?
The canonical SMILES for dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride is C=CC[N+](C)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)CC(=O)CCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride?
The InChIKey is GCCMSGJNWPTKKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C55H110NO.ClH/c1-5-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-53-56(4,52-7-3)54-55(57)51-49-47-45-43-41-39-37-21-19-17-15-13-11-9-6-2;/h7H,3,5-6,8-54H2,1-2,4H3;1H/q+1;/p-1.
What are the key properties of dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride?
dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride has a molecular weight of 836.94 g/mol, XLogP of 16.18, 51 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dotriacontyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride is sourced from PubChem (CID 175250039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).