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

C39H74N2O2 — CID 87149959

IUPAC(Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)NC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H74N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(42)40-36-37(3)41-39(43)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3,(H,40,42)(H,41,43)/b20-18-,21-19-
InChIKeyUPXZANYUMAAPRE-AUYXYSRISA-N
MW603.03 g/mol
LogP11.68
Rot. Bonds33

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

(Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide (PubChem CID 87149959) has the molecular formula C39H74N2O2 and a molecular weight of 603.03 g/mol. Its IUPAC name is (Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
PubChem CID87149959
Molecular FormulaC39H74N2O2
Molecular Weight603.03 g/mol
Exact Mass602.58
IUPAC Name(Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)NC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H74N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(42)40-36-37(3)41-39(43)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3,(H,40,42)(H,41,43)/b20-18-,21-19-
InChIKeyUPXZANYUMAAPRE-AUYXYSRISA-N
XLogP11.68
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.03
LogP ≤ 511.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide (CID 87149959) is (Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)NC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide?
The InChIKey is UPXZANYUMAAPRE-AUYXYSRISA-N. The full InChI is InChI=1S/C39H74N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(42)40-36-37(3)41-39(43)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3,(H,40,42)(H,41,43)/b20-18-,21-19-.
What are the key properties of (Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide?
(Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide has a molecular weight of 603.03 g/mol, XLogP of 11.68, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide is sourced from PubChem (CID 87149959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).