N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide

C38H74N2O3 — CID 163866236

IUPACN'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide
SMILESCC(C)NC(=O)CCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)NCCCCCCC(C)(C)C
InChIInChI=1S/C38H74N2O3/c1-34(2)40-37(43)31-25-19-15-11-10-13-17-23-29-35(41)28-22-16-12-8-6-7-9-14-18-24-30-36(42)39-33-27-21-20-26-32-38(3,4)5/h34H,6-33H2,1-5H3,(H,39,42)(H,40,43)
InChIKeyIVPDKFAKYOHVRD-UHFFFAOYSA-N
MW607.02 g/mol
LogP10.78
Rot. Bonds31

About N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide

N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide (PubChem CID 163866236) has the molecular formula C38H74N2O3 and a molecular weight of 607.02 g/mol. Its IUPAC name is N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide.

Molecular Properties

Compound NameN'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide
PubChem CID163866236
Molecular FormulaC38H74N2O3
Molecular Weight607.02 g/mol
Exact Mass606.57
IUPAC NameN'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide
SMILESCC(C)NC(=O)CCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)NCCCCCCC(C)(C)C
InChIInChI=1S/C38H74N2O3/c1-34(2)40-37(43)31-25-19-15-11-10-13-17-23-29-35(41)28-22-16-12-8-6-7-9-14-18-24-30-36(42)39-33-27-21-20-26-32-38(3,4)5/h34H,6-33H2,1-5H3,(H,39,42)(H,40,43)
InChIKeyIVPDKFAKYOHVRD-UHFFFAOYSA-N
XLogP10.78
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.02
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide 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

N-(5,5-dimethylhexyl)-6,6-dimethylheptanamide
CID 155613162
N-butyl-10,10-dimethylundecanamide
CID 19922141
N'-(7,7-dimethyloctyl)-N-methyldecanediamide
CID 167085333
N-(3,3-dimethylbutyl)-11,11-dimethyl-4-oxododecanamide
CID 165080443
N-decyl-7,7-dimethyloctanamide
CID 139961894
6-amino-N-[6-oxo-6-(propan-2-ylamino)hexyl]hexanamide
CID 102236503
N-(5,5-dimethylhexyl)-7-iodo-7-methyloctanamide
CID 155298915
N-(5,5-dimethylhexyl)-4,4-dimethylpentanamide
CID 59197749
1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid
CID 138402047
N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide
CID 135302695
N,N'-di(propan-2-yl)decanediamide
CID 58997511
3-(tert-butylamino)-N-(11,11-dimethyl-8-oxododecyl)propanamide
CID 164953894

Frequently Asked Questions

What is the IUPAC name of N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide?
The IUPAC name of N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide (CID 163866236) is N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide.
What is the SMILES notation for N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide?
The canonical SMILES for N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide is CC(C)NC(=O)CCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)NCCCCCCC(C)(C)C.
What is the InChIKey of N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide?
The InChIKey is IVPDKFAKYOHVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74N2O3/c1-34(2)40-37(43)31-25-19-15-11-10-13-17-23-29-35(41)28-22-16-12-8-6-7-9-14-18-24-30-36(42)39-33-27-21-20-26-32-38(3,4)5/h34H,6-33H2,1-5H3,(H,39,42)(H,40,43).
What are the key properties of N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide?
N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide has a molecular weight of 607.02 g/mol, XLogP of 10.78, 31 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide is sourced from PubChem (CID 163866236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).