N-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide

C38H68N2O2 — CID 141354995

IUPACN-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)/N=C/C=N/C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36H,3-16,21-34H2,1-2H3/b19-17-,20-18?,39-35+,40-36+
InChIKeyNFVBFNCOXBJCCS-INDOHAMRSA-N
MW584.97 g/mol
LogP12.26
Rot. Bonds31

About N-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide

N-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide (PubChem CID 141354995) has the molecular formula C38H68N2O2 and a molecular weight of 584.97 g/mol. Its IUPAC name is N-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide.

Molecular Properties

Compound NameN-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide
PubChem CID141354995
Molecular FormulaC38H68N2O2
Molecular Weight584.97 g/mol
Exact Mass584.53
IUPAC NameN-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)/N=C/C=N/C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36H,3-16,21-34H2,1-2H3/b19-17-,20-18?,39-35+,40-36+
InChIKeyNFVBFNCOXBJCCS-INDOHAMRSA-N
XLogP12.26
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-octadec-9-enoyl isocyanate
CID 14098669
(Z)-octadec-9-enoyl isocyanate
CID 14098670
Octadec-9-enoyl isocyanate
CID 53813564
(Z)-N-(2-hydroxyethylidene)octadec-9-enamide
CID 87087928
(Z)-N-propylideneoctadec-9-enamide
CID 88712360
(Z)-N-methylidenenonadec-10-enamide
CID 132223217
N-(2-octadec-9-enoyliminoethylidene)octadec-9-enamide
CID 141391259
(9Z,12Z)-N-methylideneoctadeca-9,12-dienamide
CID 143858827
(Z)-N-methylideneoctadec-11-enamide
CID 153642731
(E)-N'-methylideneoctadec-9-enediamide
CID 163746720
(Z,2E)-N,2-di(ethylidene)octadec-9-enamide
CID 166515126
(Z,2E)-N,2-di(ethylidene)docos-13-enamide
CID 166515127

Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide?
The IUPAC name of N-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide (CID 141354995) is N-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide.
What is the SMILES notation for N-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide?
The canonical SMILES for N-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)/N=C/C=N/C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of N-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide?
The InChIKey is NFVBFNCOXBJCCS-INDOHAMRSA-N. The full InChI is InChI=1S/C38H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36H,3-16,21-34H2,1-2H3/b19-17-,20-18?,39-35+,40-36+.
What are the key properties of N-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide?
N-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide has a molecular weight of 584.97 g/mol, XLogP of 12.26, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-octadec-9-enoyl]iminoethylidene]octadec-9-enamide is sourced from PubChem (CID 141354995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).