N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide

C42H74N2O2 — CID 13437747

IUPACN-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N=C1C=CC(=NC(=O)CCCCCCCCCCCCCCCCC)C=C1
InChIInChI=1S/C42H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-39-35-37-40(38-36-39)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34H2,1-2H3/b43-39-,44-40+
InChIKeyAMIJIFFPMKBYQR-ZQAWYUPNSA-N
MW639.07 g/mol
LogP13.57
Rot. Bonds32

About N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide

N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide (PubChem CID 13437747) has the molecular formula C42H74N2O2 and a molecular weight of 639.07 g/mol. Its IUPAC name is N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide.

Molecular Properties

Compound NameN-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide
PubChem CID13437747
Molecular FormulaC42H74N2O2
Molecular Weight639.07 g/mol
Exact Mass638.58
IUPAC NameN-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N=C1C=CC(=NC(=O)CCCCCCCCCCCCCCCCC)C=C1
InChIInChI=1S/C42H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-39-35-37-40(38-36-39)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34H2,1-2H3/b43-39-,44-40+
InChIKeyAMIJIFFPMKBYQR-ZQAWYUPNSA-N
XLogP13.57
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.07
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-oxotetradecanamide
CID 87730431
N-oxooctanamide
CID 87234486
N-sulfanylideneoctanamide
CID 58219363
N-methylidenehexacosanamide
CID 89187174
N-methylidenedocosanamide
CID 175417802
N-propylideneundecanamide
CID 90933467
nonadecanoyl chloride
CID 4250939
nonanoyl isothiocyanate
CID 19774855
N-(2-methylcyclohexylidene)dodecanamide
CID 175121418
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octadecane-9,10-dione
CID 10902085

Frequently Asked Questions

What is the IUPAC name of N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide?
The IUPAC name of N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide (CID 13437747) is N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide.
What is the SMILES notation for N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide?
The canonical SMILES for N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N=C1C=CC(=NC(=O)CCCCCCCCCCCCCCCCC)C=C1.
What is the InChIKey of N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide?
The InChIKey is AMIJIFFPMKBYQR-ZQAWYUPNSA-N. The full InChI is InChI=1S/C42H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-39-35-37-40(38-36-39)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34H2,1-2H3/b43-39-,44-40+.
What are the key properties of N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide?
N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide has a molecular weight of 639.07 g/mol, XLogP of 13.57, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide is sourced from PubChem (CID 13437747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).