bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate

C58H105N3O5 — CID 176975038

About bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate

bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate (PubChem CID 176975038) has the molecular formula C58H105N3O5 and a molecular weight of 924.49 g/mol. Its IUPAC name is bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate.

Molecular Properties

• Compound Name: bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate
• PubChem CID: 176975038
• Molecular Formula: C58H105N3O5
• Molecular Weight: 924.49 g/mol
• Exact Mass: 923.81
• IUPAC Name: bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate
• SMILES: CCCCC/C=C\CCC(CCCCCCCCCCCCCC)OC(=O)CCC(NC(=O)c1cn(C)cn1)C(=O)OC(CC/C=C\CCCCC)CCCCCCCCCCCCCC
• InChI: InChI=1S/C58H105N3O5/c1-6-10-14-18-22-24-26-28-30-34-38-41-45-52(44-40-36-32-20-16-12-8-3)65-56(62)49-48-54(60-57(63)55-50-61(5)51-59-55)58(64)66-53(46-42-37-33-21-17-13-9-4)47-43-39-35-31-29-27-25-23-19-15-11-7-2/h32-33,36-37,50-54H,6-31,34-35,38-49H2,1-5H3,(H,60,63)/b36-32-,37-33-
• InChIKey: SSKKHMFKBJSDIW-QAIJNKCPSA-N
• XLogP: 17.14
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.49
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate?

The IUPAC name of bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate (CID 176975038) is bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate.

What is the SMILES notation for bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate?

The canonical SMILES for bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate is CCCCC/C=C\CCC(CCCCCCCCCCCCCC)OC(=O)CCC(NC(=O)c1cn(C)cn1)C(=O)OC(CC/C=C\CCCCC)CCCCCCCCCCCCCC.

What is the InChIKey of bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate?

The InChIKey is SSKKHMFKBJSDIW-QAIJNKCPSA-N. The full InChI is InChI=1S/C58H105N3O5/c1-6-10-14-18-22-24-26-28-30-34-38-41-45-52(44-40-36-32-20-16-12-8-3)65-56(62)49-48-54(60-57(63)55-50-61(5)51-59-55)58(64)66-53(46-42-37-33-21-17-13-9-4)47-43-39-35-31-29-27-25-23-19-15-11-7-2/h32-33,36-37,50-54H,6-31,34-35,38-49H2,1-5H3,(H,60,63)/b36-32-,37-33-.

What are the key properties of bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate?

bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate has a molecular weight of 924.49 g/mol, XLogP of 17.14, 48 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate is sourced from PubChem (CID 176975038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).