dimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride

C25H48ClNO2 — CID 174396191

IUPACdimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)C(=O)CC(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C25H48NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)23-25(28)26(3,4)22-6-2;/h6H,2,5,7-23H2,1,3-4H3;1H/q+1;/p-1
InChIKeyFSPKXKQQXFYXSQ-UHFFFAOYSA-M
MW430.12 g/mol
LogP4.00
Rot. Bonds20

About dimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride

dimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride (PubChem CID 174396191) has the molecular formula C25H48ClNO2 and a molecular weight of 430.12 g/mol. Its IUPAC name is dimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride.

Molecular Properties

Compound Namedimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride
PubChem CID174396191
Molecular FormulaC25H48ClNO2
Molecular Weight430.12 g/mol
Exact Mass429.34
IUPAC Namedimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)C(=O)CC(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C25H48NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)23-25(28)26(3,4)22-6-2;/h6H,2,5,7-23H2,1,3-4H3;1H/q+1;/p-1
InChIKeyFSPKXKQQXFYXSQ-UHFFFAOYSA-M
XLogP4.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.12
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dimethyl-(3-oxoicosanoyl)-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 dimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride?
The IUPAC name of dimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride (CID 174396191) is dimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride.
What is the SMILES notation for dimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride?
The canonical SMILES for dimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride is C=CC[N+](C)(C)C(=O)CC(=O)CCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of dimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride?
The InChIKey is FSPKXKQQXFYXSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H48NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)23-25(28)26(3,4)22-6-2;/h6H,2,5,7-23H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of dimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride?
dimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride has a molecular weight of 430.12 g/mol, XLogP of 4.00, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-oxoicosanoyl)-prop-2-enylazanium chloride is sourced from PubChem (CID 174396191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).