7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate

C31H55N3O5 — CID 155720005

About 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate

7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate (PubChem CID 155720005) has the molecular formula C31H55N3O5 and a molecular weight of 549.80 g/mol. Its IUPAC name is 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate.

Molecular Properties

• Compound Name: 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate
• PubChem CID: 155720005
• Molecular Formula: C31H55N3O5
• Molecular Weight: 549.80 g/mol
• Exact Mass: 549.41
• IUPAC Name: 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate
• SMILES: CCCCCCCC(=O)OCCCCCCCN(CCCCCCCC=O)CCCNc1c(NC)c(=O)c1=O
• InChI: InChI=1S/C31H55N3O5/c1-3-4-5-9-14-20-27(36)39-26-18-13-8-11-16-23-34(22-15-10-6-7-12-17-25-35)24-19-21-33-29-28(32-2)30(37)31(29)38/h25,32-33H,3-24,26H2,1-2H3
• InChIKey: KZRYQQKVMNIDAL-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.80
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate?

The IUPAC name of 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate (CID 155720005) is 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate.

What is the SMILES notation for 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate?

The canonical SMILES for 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate is CCCCCCCC(=O)OCCCCCCCN(CCCCCCCC=O)CCCNc1c(NC)c(=O)c1=O.

What is the InChIKey of 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate?

The InChIKey is KZRYQQKVMNIDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N3O5/c1-3-4-5-9-14-20-27(36)39-26-18-13-8-11-16-23-34(22-15-10-6-7-12-17-25-35)24-19-21-33-29-28(32-2)30(37)31(29)38/h25,32-33H,3-24,26H2,1-2H3.

What are the key properties of 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate?

7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate has a molecular weight of 549.80 g/mol, XLogP of 5.82, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate is sourced from PubChem (CID 155720005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).