(9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide

C51H95N3O2 — CID 170098657

About (9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide

(9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide (PubChem CID 170098657) has the molecular formula C51H95N3O2 and a molecular weight of 782.34 g/mol. Its IUPAC name is (9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide.

Molecular Properties

• Compound Name: (9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide
• PubChem CID: 170098657
• Molecular Formula: C51H95N3O2
• Molecular Weight: 782.34 g/mol
• Exact Mass: 781.74
• IUPAC Name: (9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCN1CCCCC1)C(C(=O)NCCCCCCCCCCCCCCCCCC)C1CCCCC1
• InChI: InChI=1S/C51H95N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-52-51(56)50(48-40-34-32-35-41-48)54(47-46-53-44-38-33-39-45-53)49(55)42-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,48,50H,3-11,13,15-17,19,21-47H2,1-2H3,(H,52,56)/b14-12-,20-18-
• InChIKey: RRVHXFHHUCHBHQ-MLWYYCKJSA-N
• XLogP: 14.44
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.34
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide?

The IUPAC name of (9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide (CID 170098657) is (9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide.

What is the SMILES notation for (9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide?

The canonical SMILES for (9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCN1CCCCC1)C(C(=O)NCCCCCCCCCCCCCCCCCC)C1CCCCC1.

What is the InChIKey of (9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide?

The InChIKey is RRVHXFHHUCHBHQ-MLWYYCKJSA-N. The full InChI is InChI=1S/C51H95N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-52-51(56)50(48-40-34-32-35-41-48)54(47-46-53-44-38-33-39-45-53)49(55)42-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,48,50H,3-11,13,15-17,19,21-47H2,1-2H3,(H,52,56)/b14-12-,20-18-.

What are the key properties of (9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide?

(9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide has a molecular weight of 782.34 g/mol, XLogP of 14.44, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide is sourced from PubChem (CID 170098657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).