(9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide

C52H99N3O2 — CID 170098628

About (9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide

(9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide (PubChem CID 170098628) has the molecular formula C52H99N3O2 and a molecular weight of 798.38 g/mol. Its IUPAC name is (9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide.

Molecular Properties

• Compound Name: (9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide
• PubChem CID: 170098628
• Molecular Formula: C52H99N3O2
• Molecular Weight: 798.38 g/mol
• Exact Mass: 797.77
• IUPAC Name: (9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCN1CCCCC1)C(C(=O)NCCCCCCCCCCCCCCCCCC)C(CC)CCCC
• InChI: InChI=1S/C52H99N3O2/c1-5-9-12-14-16-18-20-22-24-26-28-30-32-34-36-39-44-53-52(57)51(49(8-4)42-11-7-3)55(48-47-54-45-40-37-41-46-54)50(56)43-38-35-33-31-29-27-25-23-21-19-17-15-13-10-6-2/h17,19,23,25,49,51H,5-16,18,20-22,24,26-48H2,1-4H3,(H,53,57)/b19-17-,25-23-
• InChIKey: PHKKXQKYHKLMMN-BRBBRKRXSA-N
• XLogP: 15.08
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.38
LogP ≤ 5	15.08
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-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide?

The IUPAC name of (9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide (CID 170098628) is (9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide.

What is the SMILES notation for (9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide?

The canonical SMILES for (9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCN1CCCCC1)C(C(=O)NCCCCCCCCCCCCCCCCCC)C(CC)CCCC.

What is the InChIKey of (9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide?

The InChIKey is PHKKXQKYHKLMMN-BRBBRKRXSA-N. The full InChI is InChI=1S/C52H99N3O2/c1-5-9-12-14-16-18-20-22-24-26-28-30-32-34-36-39-44-53-52(57)51(49(8-4)42-11-7-3)55(48-47-54-45-40-37-41-46-54)50(56)43-38-35-33-31-29-27-25-23-21-19-17-15-13-10-6-2/h17,19,23,25,49,51H,5-16,18,20-22,24,26-48H2,1-4H3,(H,53,57)/b19-17-,25-23-.

What are the key properties of (9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide?

(9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide has a molecular weight of 798.38 g/mol, XLogP of 15.08, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide is sourced from PubChem (CID 170098628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).