21-methyldotetracontanediamide

C43H86N2O2 — CID 87333254

IUPAC21-methyldotetracontanediamide
SMILESCC(CCCCCCCCCCCCCCCCCCCCC(N)=O)CCCCCCCCCCCCCCCCCCCC(N)=O
InChIInChI=1S/C43H86N2O2/c1-41(38-34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-36-40-43(45)47)37-33-29-25-21-17-13-9-5-2-3-7-11-15-19-23-27-31-35-39-42(44)46/h41H,2-40H2,1H3,(H2,44,46)(H2,45,47)
InChIKeyHQBZYWCJLIYSMO-UHFFFAOYSA-N
MW663.17 g/mol
LogP13.81
Rot. Bonds41

About 21-methyldotetracontanediamide

21-methyldotetracontanediamide (PubChem CID 87333254) has the molecular formula C43H86N2O2 and a molecular weight of 663.17 g/mol. Its IUPAC name is 21-methyldotetracontanediamide.

Molecular Properties

Compound Name21-methyldotetracontanediamide
PubChem CID87333254
Molecular FormulaC43H86N2O2
Molecular Weight663.17 g/mol
Exact Mass662.67
IUPAC Name21-methyldotetracontanediamide
SMILESCC(CCCCCCCCCCCCCCCCCCCCC(N)=O)CCCCCCCCCCCCCCCCCCCC(N)=O
InChIInChI=1S/C43H86N2O2/c1-41(38-34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-36-40-43(45)47)37-33-29-25-21-17-13-9-5-2-3-7-11-15-19-23-27-31-35-39-42(44)46/h41H,2-40H2,1H3,(H2,44,46)(H2,45,47)
InChIKeyHQBZYWCJLIYSMO-UHFFFAOYSA-N
XLogP13.81
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.17
LogP ≤ 513.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 21-methyldotetracontanediamide 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

10-hydroxy-7,9-dimethyldecanamide
CID 174403190
19-methylheptatriacontanedioic acid
CID 141009772
8-amino-2-methyl-8-oxooctanoic acid
CID 57306810
8-methylhexadecanedioyl dichloride
CID 139686539
nonatetracontanediamide
CID 162734608
docosanediamide;hexacosanediamide
CID 129179979
dodecanediamide;nonanediamide
CID 175017820
pentadecanediamide
CID 87429217
15-ethylnonacosanediamide
CID 141183964
9-methyl-8-oxodecanamide
CID 168891746
7,7-dimethoxyheptanamide
CID 134986076
12,17-dimethyloctadecanoic acid
CID 123475021

Frequently Asked Questions

What is the IUPAC name of 21-methyldotetracontanediamide?
The IUPAC name of 21-methyldotetracontanediamide (CID 87333254) is 21-methyldotetracontanediamide.
What is the SMILES notation for 21-methyldotetracontanediamide?
The canonical SMILES for 21-methyldotetracontanediamide is CC(CCCCCCCCCCCCCCCCCCCCC(N)=O)CCCCCCCCCCCCCCCCCCCC(N)=O.
What is the InChIKey of 21-methyldotetracontanediamide?
The InChIKey is HQBZYWCJLIYSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86N2O2/c1-41(38-34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-36-40-43(45)47)37-33-29-25-21-17-13-9-5-2-3-7-11-15-19-23-27-31-35-39-42(44)46/h41H,2-40H2,1H3,(H2,44,46)(H2,45,47).
What are the key properties of 21-methyldotetracontanediamide?
21-methyldotetracontanediamide has a molecular weight of 663.17 g/mol, XLogP of 13.81, 41 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyldotetracontanediamide is sourced from PubChem (CID 87333254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).