4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide

C46H89N3O5 — CID 176944000

About 4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide

4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide (PubChem CID 176944000) has the molecular formula C46H89N3O5 and a molecular weight of 764.23 g/mol. Its IUPAC name is 4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide.

Molecular Properties

• Compound Name: 4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide
• PubChem CID: 176944000
• Molecular Formula: C46H89N3O5
• Molecular Weight: 764.23 g/mol
• Exact Mass: 763.68
• IUPAC Name: 4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide
• SMILES: C=CCCCCCCCCCCCCCCCCCCC(=C)NC(CCC(=O)NCCCCCCCCCOCCOCC(=C)C)C(C)=O.CC.NC=O
• InChI: InChI=1S/C43H80N2O4.C2H6.CH3NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-31-40(4)45-42(41(5)46)32-33-43(47)44-34-29-26-23-21-24-27-30-35-48-36-37-49-38-39(2)3;1-2;2-1-3/h6,42,45H,1-2,4,7-38H2,3,5H3,(H,44,47);1-2H3;1H,(H2,2,3)
• InChIKey: GTFILQQPILLQQK-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 119.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.23
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide?

The IUPAC name of 4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide (CID 176944000) is 4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide.

What is the SMILES notation for 4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide?

The canonical SMILES for 4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide is C=CCCCCCCCCCCCCCCCCCCC(=C)NC(CCC(=O)NCCCCCCCCCOCCOCC(=C)C)C(C)=O.CC.NC=O.

What is the InChIKey of 4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide?

The InChIKey is GTFILQQPILLQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H80N2O4.C2H6.CH3NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-31-40(4)45-42(41(5)46)32-33-43(47)44-34-29-26-23-21-24-27-30-35-48-36-37-49-38-39(2)3;1-2;2-1-3/h6,42,45H,1-2,4,7-38H2,3,5H3,(H,44,47);1-2H3;1H,(H2,2,3).

What are the key properties of 4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide?

4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide has a molecular weight of 764.23 g/mol, XLogP of 11.62, 40 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide is sourced from PubChem (CID 176944000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).