Bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate

C₆₆H₁₂₈N₂O₅ — CID 155097942

About Bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate

Bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate (PubChem CID 155097942) has the molecular formula C₆₆H₁₂₈N₂O₅ and a molecular weight of 1029.76 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate.

Molecular Properties

• Compound Name: Bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate
• PubChem CID: 155097942
• Molecular Formula: C₆₆H₁₂₈N₂O₅
• Molecular Weight: 1029.76 g/mol
• Exact Mass: 1028.98
• IUPAC Name: bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate
• SMILES: CCCCCC/C=C\CCCCCCCCN(C(=O)CCCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
• InChI: InChI=1S/C66H128N2O5/c1-8-13-18-21-22-23-24-25-26-27-28-33-38-46-58-68(64(69)54-45-47-57-67(6)7)63(52-41-34-29-31-36-43-55-65(70)72-59-61(48-16-11-4)50-39-19-14-9-2)53-42-35-30-32-37-44-56-66(71)73-60-62(49-17-12-5)51-40-20-15-10-3/h23-24,61-63H,8-22,25-60H2,1-7H3/b24-23-
• InChIKey: ZONDBDXCWLGHSO-VHXPQNKSSA-N
• XLogP: 20.05
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.76
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate?

The IUPAC name of Bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate (CID 155097942) is bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate.

What is the SMILES notation for Bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate?

The canonical SMILES for Bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate is CCCCCC/C=C\CCCCCCCCN(C(=O)CCCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.

What is the InChIKey of Bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate?

The InChIKey is ZONDBDXCWLGHSO-VHXPQNKSSA-N. The full InChI is InChI=1S/C66H128N2O5/c1-8-13-18-21-22-23-24-25-26-27-28-33-38-46-58-68(64(69)54-45-47-57-67(6)7)63(52-41-34-29-31-36-43-55-65(70)72-59-61(48-16-11-4)50-39-19-14-9-2)53-42-35-30-32-37-44-56-66(71)73-60-62(49-17-12-5)51-40-20-15-10-3/h23-24,61-63H,8-22,25-60H2,1-7H3/b24-23-.

What are the key properties of Bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate?

Bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate has a molecular weight of 1029.76 g/mol, XLogP of 20.05, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate is sourced from PubChem (CID 155097942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155097942 — identifiers, structure, computed properties (public domain)

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