2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid

C₄₇H₉₁N₃O₆ — CID 175542588

About 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid

2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid (PubChem CID 175542588) has the molecular formula C₄₇H₉₁N₃O₆ and a molecular weight of 794.26 g/mol. Its IUPAC name is 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid.

Molecular Properties

• Compound Name: 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid
• PubChem CID: 175542588
• Molecular Formula: C₄₇H₉₁N₃O₆
• Molecular Weight: 794.26 g/mol
• Exact Mass: 793.69
• IUPAC Name: 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)C(CCC(=O)O)C(=O)O.NCCCCC(N)C(=O)O
• InChI: InChI=1S/C41H77NO4.C6H14N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(39(41(45)46)35-36-40(43)44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;7-4-2-1-3-5(8)6(9)10/h17-20,39H,3-16,21-38H2,1-2H3,(H,43,44)(H,45,46);5H,1-4,7-8H2,(H,9,10)/b19-17-,20-18-
• InChIKey: DILVSAPJUJOPSG-AWLASTDMSA-N
• XLogP: 12.21
• TPSA: 167.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.26
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	5
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 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid?

The IUPAC name of 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid (CID 175542588) is 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid.

What is the SMILES notation for 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid?

The canonical SMILES for 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)C(CCC(=O)O)C(=O)O.NCCCCC(N)C(=O)O.

What is the InChIKey of 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid?

The InChIKey is DILVSAPJUJOPSG-AWLASTDMSA-N. The full InChI is InChI=1S/C41H77NO4.C6H14N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(39(41(45)46)35-36-40(43)44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;7-4-2-1-3-5(8)6(9)10/h17-20,39H,3-16,21-38H2,1-2H3,(H,43,44)(H,45,46);5H,1-4,7-8H2,(H,9,10)/b19-17-,20-18-;.

What are the key properties of 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid?

2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid has a molecular weight of 794.26 g/mol, XLogP of 12.21, 42 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid is sourced from PubChem (CID 175542588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175542588 — identifiers, structure, computed properties (public domain)

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