N-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide

C39H74N2O2 — CID 134323924

IUPACN-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide
SMILESC=C(CC(CCCCCCCC(C)=O)CCCCCCCC(=O)NC/C=C\CCCCCC)CC(C)(C)C(C)(C)CNC
InChIInChI=1S/C39H74N2O2/c1-9-10-11-12-13-20-25-30-41-37(43)29-24-19-15-18-23-28-36(27-22-17-14-16-21-26-35(3)42)31-34(2)32-38(4,5)39(6,7)33-40-8/h20,25,36,40H,2,9-19,21-24,26-33H2,1,3-8H3,(H,41,43)/b25-20-
InChIKeyNPWHLPPAVOLBAV-QQTULTPQSA-N
MW603.03 g/mol
LogP10.90
Rot. Bonds30

About N-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide

N-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide (PubChem CID 134323924) has the molecular formula C39H74N2O2 and a molecular weight of 603.03 g/mol. Its IUPAC name is N-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide.

Molecular Properties

Compound NameN-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide
PubChem CID134323924
Molecular FormulaC39H74N2O2
Molecular Weight603.03 g/mol
Exact Mass602.58
IUPAC NameN-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide
SMILESC=C(CC(CCCCCCCC(C)=O)CCCCCCCC(=O)NC/C=C\CCCCCC)CC(C)(C)C(C)(C)CNC
InChIInChI=1S/C39H74N2O2/c1-9-10-11-12-13-20-25-30-41-37(43)29-24-19-15-18-23-28-36(27-22-17-14-16-21-26-35(3)42)31-34(2)32-38(4,5)39(6,7)33-40-8/h20,25,36,40H,2,9-19,21-24,26-33H2,1,3-8H3,(H,41,43)/b25-20-
InChIKeyNPWHLPPAVOLBAV-QQTULTPQSA-N
XLogP10.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.03
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide?
The IUPAC name of N-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide (CID 134323924) is N-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide.
What is the SMILES notation for N-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide?
The canonical SMILES for N-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide is C=C(CC(CCCCCCCC(C)=O)CCCCCCCC(=O)NC/C=C\CCCCCC)CC(C)(C)C(C)(C)CNC.
What is the InChIKey of N-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide?
The InChIKey is NPWHLPPAVOLBAV-QQTULTPQSA-N. The full InChI is InChI=1S/C39H74N2O2/c1-9-10-11-12-13-20-25-30-41-37(43)29-24-19-15-18-23-28-36(27-22-17-14-16-21-26-35(3)42)31-34(2)32-38(4,5)39(6,7)33-40-8/h20,25,36,40H,2,9-19,21-24,26-33H2,1,3-8H3,(H,41,43)/b25-20-.
What are the key properties of N-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide?
N-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide has a molecular weight of 603.03 g/mol, XLogP of 10.90, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-non-2-enyl]-17-oxo-9-[4,4,5,5-tetramethyl-6-(methylamino)-2-methylidenehexyl]octadecanamide is sourced from PubChem (CID 134323924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).