heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate

C40H73N3O7 — CID 170755089

About heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate

heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate (PubChem CID 170755089) has the molecular formula C40H73N3O7 and a molecular weight of 708.04 g/mol. Its IUPAC name is heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
• PubChem CID: 170755089
• Molecular Formula: C40H73N3O7
• Molecular Weight: 708.04 g/mol
• Exact Mass: 707.54
• IUPAC Name: heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
• SMILES: CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCOC(=O)O)CCCNc1c(NC)c(=O)c1=O
• InChI: InChI=1S/C40H73N3O7/c1-4-6-8-10-13-19-26-34(27-20-14-11-9-7-5-2)50-35(44)28-21-15-12-16-22-30-43(31-23-17-18-24-33-49-40(47)48)32-25-29-42-37-36(41-3)38(45)39(37)46/h34,41-42H,4-33H2,1-3H3,(H,47,48)
• InChIKey: WQVAQFQRKFXVQC-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.04
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The IUPAC name of heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate (CID 170755089) is heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate.

What is the SMILES notation for heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The canonical SMILES for heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCOC(=O)O)CCCNc1c(NC)c(=O)c1=O.

What is the InChIKey of heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The InChIKey is WQVAQFQRKFXVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H73N3O7/c1-4-6-8-10-13-19-26-34(27-20-14-11-9-7-5-2)50-35(44)28-21-15-12-16-22-30-43(31-23-17-18-24-33-49-40(47)48)32-25-29-42-37-36(41-3)38(45)39(37)46/h34,41-42H,4-33H2,1-3H3,(H,47,48).

What are the key properties of heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate has a molecular weight of 708.04 g/mol, XLogP of 9.44, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate is sourced from PubChem (CID 170755089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).