heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate

C35H65N3O4 — CID 129232925

About heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate

heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate (PubChem CID 129232925) has the molecular formula C35H65N3O4 and a molecular weight of 591.92 g/mol. Its IUPAC name is heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
• PubChem CID: 129232925
• Molecular Formula: C35H65N3O4
• Molecular Weight: 591.92 g/mol
• Exact Mass: 591.50
• IUPAC Name: heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
• SMILES: CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CC)CCCNc1c(NC)c(=O)c1=O
• InChI: InChI=1S/C35H65N3O4/c1-5-8-10-12-15-19-24-30(25-20-16-13-11-9-6-2)42-31(39)26-21-17-14-18-22-28-38(7-3)29-23-27-37-33-32(36-4)34(40)35(33)41/h30,36-37H,5-29H2,1-4H3
• InChIKey: SLQPJSCFZAXKMR-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.92
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The IUPAC name of heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate (CID 129232925) is heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate.

What is the SMILES notation for heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The canonical SMILES for heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CC)CCCNc1c(NC)c(=O)c1=O.

What is the InChIKey of heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The InChIKey is SLQPJSCFZAXKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65N3O4/c1-5-8-10-12-15-19-24-30(25-20-16-13-11-9-6-2)42-31(39)26-21-17-14-18-22-28-38(7-3)29-23-27-37-33-32(36-4)34(40)35(33)41/h30,36-37H,5-29H2,1-4H3.

What are the key properties of heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate has a molecular weight of 591.92 g/mol, XLogP of 8.20, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate is sourced from PubChem (CID 129232925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).