bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate

C50H97N3O5 — CID 164735891

About bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate

bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate (PubChem CID 164735891) has the molecular formula C50H97N3O5 and a molecular weight of 820.34 g/mol. Its IUPAC name is bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate.

Molecular Properties

• Compound Name: bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate
• PubChem CID: 164735891
• Molecular Formula: C50H97N3O5
• Molecular Weight: 820.34 g/mol
• Exact Mass: 819.74
• IUPAC Name: bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate
• SMILES: CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)NC(=O)CCN1CCN(C)CC1)C(C)C
• InChI: InChI=1S/C50H97N3O5/c1-41(2)27-29-45(43(5)6)39-57-48(55)25-21-17-13-11-15-19-23-32-50(9,51-47(54)31-34-53-37-35-52(10)36-38-53)33-24-20-16-12-14-18-22-26-49(56)58-40-46(44(7)8)30-28-42(3)4/h41-46H,11-40H2,1-10H3,(H,51,54)
• InChIKey: QOORGVIRANNHFD-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.34
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate?

The IUPAC name of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate (CID 164735891) is bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate.

What is the SMILES notation for bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate?

The canonical SMILES for bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate is CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)NC(=O)CCN1CCN(C)CC1)C(C)C.

What is the InChIKey of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate?

The InChIKey is QOORGVIRANNHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H97N3O5/c1-41(2)27-29-45(43(5)6)39-57-48(55)25-21-17-13-11-15-19-23-32-50(9,51-47(54)31-34-53-37-35-52(10)36-38-53)33-24-20-16-12-14-18-22-26-49(56)58-40-46(44(7)8)30-28-42(3)4/h41-46H,11-40H2,1-10H3,(H,51,54).

What are the key properties of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate?

bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate has a molecular weight of 820.34 g/mol, XLogP of 12.02, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate is sourced from PubChem (CID 164735891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).