10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide

C44H82N4O2 — CID 87578071

IUPAC10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide
SMILESCCCCCCCCC(C#N)CCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCC(C#N)CCCCCCCC
InChIInChI=1S/C44H82N4O2/c1-3-5-7-9-15-23-31-41(39-45)33-25-17-11-13-19-27-35-43(49)47-37-29-21-22-30-38-48-44(50)36-28-20-14-12-18-26-34-42(40-46)32-24-16-10-8-6-4-2/h41-42H,3-38H2,1-2H3,(H,47,49)(H,48,50)
InChIKeyYLXJBGVKYXZZAC-UHFFFAOYSA-N
MW699.17 g/mol
LogP12.80
Rot. Bonds39

About 10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide

10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide (PubChem CID 87578071) has the molecular formula C44H82N4O2 and a molecular weight of 699.17 g/mol. Its IUPAC name is 10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide.

Molecular Properties

Compound Name10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide
PubChem CID87578071
Molecular FormulaC44H82N4O2
Molecular Weight699.17 g/mol
Exact Mass698.64
IUPAC Name10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide
SMILESCCCCCCCCC(C#N)CCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCC(C#N)CCCCCCCC
InChIInChI=1S/C44H82N4O2/c1-3-5-7-9-15-23-31-41(39-45)33-25-17-11-13-19-27-35-43(49)47-37-29-21-22-30-38-48-44(50)36-28-20-14-12-18-26-34-42(40-46)32-24-16-10-8-6-4-2/h41-42H,3-38H2,1-2H3,(H,47,49)(H,48,50)
InChIKeyYLXJBGVKYXZZAC-UHFFFAOYSA-N
XLogP12.80
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.17
LogP ≤ 512.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide 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-(4-cyanobutyl)octanamide
CID 63284822
N-hexadecylhexanamide
CID 4953738
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217
N-pentylicosanamide
CID 139961886
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783

Frequently Asked Questions

What is the IUPAC name of 10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide?
The IUPAC name of 10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide (CID 87578071) is 10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide.
What is the SMILES notation for 10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide?
The canonical SMILES for 10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide is CCCCCCCCC(C#N)CCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCC(C#N)CCCCCCCC.
What is the InChIKey of 10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide?
The InChIKey is YLXJBGVKYXZZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82N4O2/c1-3-5-7-9-15-23-31-41(39-45)33-25-17-11-13-19-27-35-43(49)47-37-29-21-22-30-38-48-44(50)36-28-20-14-12-18-26-34-42(40-46)32-24-16-10-8-6-4-2/h41-42H,3-38H2,1-2H3,(H,47,49)(H,48,50).
What are the key properties of 10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide?
10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide has a molecular weight of 699.17 g/mol, XLogP of 12.80, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide is sourced from PubChem (CID 87578071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).