2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid

C48H94N4O6 — CID 139581692

About 2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid

2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid (PubChem CID 139581692) has the molecular formula C48H94N4O6 and a molecular weight of 823.30 g/mol. Its IUPAC name is 2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid.

Molecular Properties

• Compound Name: 2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid
• PubChem CID: 139581692
• Molecular Formula: C48H94N4O6
• Molecular Weight: 823.30 g/mol
• Exact Mass: 822.72
• IUPAC Name: 2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid
• SMILES: CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCC(C(=O)O)C(CCCCCCCC)CCCCCCCC)CCCNC(=C[N+](=O)[O-])NC
• InChI: InChI=1S/C48H94N4O6/c1-5-8-11-14-17-25-32-42-58-47(53)37-29-21-18-23-30-39-51(41-33-38-50-46(49-4)43-52(56)57)40-31-24-22-28-36-45(48(54)55)44(34-26-19-15-12-9-6-2)35-27-20-16-13-10-7-3/h43-45,49-50H,5-42H2,1-4H3,(H,54,55)
• InChIKey: VVWUAILBAVCCLU-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 134.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.30
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid?

The IUPAC name of 2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid (CID 139581692) is 2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid.

What is the SMILES notation for 2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid?

The canonical SMILES for 2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCC(C(=O)O)C(CCCCCCCC)CCCCCCCC)CCCNC(=C[N+](=O)[O-])NC.

What is the InChIKey of 2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid?

The InChIKey is VVWUAILBAVCCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94N4O6/c1-5-8-11-14-17-25-32-42-58-47(53)37-29-21-18-23-30-39-51(41-33-38-50-46(49-4)43-52(56)57)40-31-24-22-28-36-45(48(54)55)44(34-26-19-15-12-9-6-2)35-27-20-16-13-10-7-3/h43-45,49-50H,5-42H2,1-4H3,(H,54,55).

What are the key properties of 2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid?

2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid has a molecular weight of 823.30 g/mol, XLogP of 12.97, 46 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid is sourced from PubChem (CID 139581692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).