17-(dimethylamino)-17-methyltritriacontane-16,18-dione

C36H71NO2 — CID 22007986

IUPAC17-(dimethylamino)-17-methyltritriacontane-16,18-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(C)(C(=O)CCCCCCCCCCCCCCC)N(C)C
InChIInChI=1S/C36H71NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(38)36(3,37(4)5)35(39)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6-33H2,1-5H3
InChIKeyVWYCBVVVLLINNE-UHFFFAOYSA-N
MW549.97 g/mol
LogP11.41
Rot. Bonds31

About 17-(dimethylamino)-17-methyltritriacontane-16,18-dione

17-(dimethylamino)-17-methyltritriacontane-16,18-dione (PubChem CID 22007986) has the molecular formula C36H71NO2 and a molecular weight of 549.97 g/mol. Its IUPAC name is 17-(dimethylamino)-17-methyltritriacontane-16,18-dione.

Molecular Properties

Compound Name17-(dimethylamino)-17-methyltritriacontane-16,18-dione
PubChem CID22007986
Molecular FormulaC36H71NO2
Molecular Weight549.97 g/mol
Exact Mass549.55
IUPAC Name17-(dimethylamino)-17-methyltritriacontane-16,18-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(C)(C(=O)CCCCCCCCCCCCCCC)N(C)C
InChIInChI=1S/C36H71NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(38)36(3,37(4)5)35(39)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6-33H2,1-5H3
InChIKeyVWYCBVVVLLINNE-UHFFFAOYSA-N
XLogP11.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.97
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-(dimethylamino)-17-methyltritriacontane-16,18-dione 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 17-(dimethylamino)-17-methyltritriacontane-16,18-dione?
The IUPAC name of 17-(dimethylamino)-17-methyltritriacontane-16,18-dione (CID 22007986) is 17-(dimethylamino)-17-methyltritriacontane-16,18-dione.
What is the SMILES notation for 17-(dimethylamino)-17-methyltritriacontane-16,18-dione?
The canonical SMILES for 17-(dimethylamino)-17-methyltritriacontane-16,18-dione is CCCCCCCCCCCCCCCC(=O)C(C)(C(=O)CCCCCCCCCCCCCCC)N(C)C.
What is the InChIKey of 17-(dimethylamino)-17-methyltritriacontane-16,18-dione?
The InChIKey is VWYCBVVVLLINNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(38)36(3,37(4)5)35(39)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6-33H2,1-5H3.
What are the key properties of 17-(dimethylamino)-17-methyltritriacontane-16,18-dione?
17-(dimethylamino)-17-methyltritriacontane-16,18-dione has a molecular weight of 549.97 g/mol, XLogP of 11.41, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(dimethylamino)-17-methyltritriacontane-16,18-dione is sourced from PubChem (CID 22007986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).