(19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide

C61H115NO3 — CID 138306218

About (19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide

(19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide (PubChem CID 138306218) has the molecular formula C61H115NO3 and a molecular weight of 910.59 g/mol. Its IUPAC name is (19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide.

Molecular Properties

• Compound Name: (19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide
• PubChem CID: 138306218
• Molecular Formula: C61H115NO3
• Molecular Weight: 910.59 g/mol
• Exact Mass: 909.89
• IUPAC Name: (19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H115NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-61(65)62-59(58-63)60(64)56-54-52-50-48-46-44-42-40-38-36-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,28-29,46,48,54,56,59-60,63-64H,3-22,24,26-27,30-45,47,49-53,55,57-58H2,1-2H3,(H,62,65)/b25-23-,29-28-,48-46+,56-54+
• InChIKey: YMJSKTUXPMJRKT-MKPUWVAFSA-N
• XLogP: 19.42
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 54
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.59
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	3
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 (19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide?

The IUPAC name of (19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide (CID 138306218) is (19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide.

What is the SMILES notation for (19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide?

The canonical SMILES for (19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCC.

What is the InChIKey of (19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide?

The InChIKey is YMJSKTUXPMJRKT-MKPUWVAFSA-N. The full InChI is InChI=1S/C61H115NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-61(65)62-59(58-63)60(64)56-54-52-50-48-46-44-42-40-38-36-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,28-29,46,48,54,56,59-60,63-64H,3-22,24,26-27,30-45,47,49-53,55,57-58H2,1-2H3,(H,62,65)/b25-23-,29-28-,48-46+,56-54+.

What are the key properties of (19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide?

(19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide has a molecular weight of 910.59 g/mol, XLogP of 19.42, 54 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide is sourced from PubChem (CID 138306218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).