ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate

C54H105N3O6 — CID 177064223

About ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate

ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate (PubChem CID 177064223) has the molecular formula C54H105N3O6 and a molecular weight of 892.45 g/mol. Its IUPAC name is ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate.

Molecular Properties

• Compound Name: ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate
• PubChem CID: 177064223
• Molecular Formula: C54H105N3O6
• Molecular Weight: 892.45 g/mol
• Exact Mass: 891.80
• IUPAC Name: ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate
• SMILES: CC.CCCCCCCC(C)COC(=O)CCCCCCCN(CCCCCCCC=O)CCCNc1c(NC)c(=O)c1=O.CCCCCCCCC(CCCCCCCC)OC
• InChI: InChI=1S/C34H61N3O5.C18H38O.C2H6/c1-4-5-6-10-15-21-29(2)28-42-30(39)22-16-11-9-13-18-25-37(24-17-12-7-8-14-19-27-38)26-20-23-36-32-31(35-3)33(40)34(32)41;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-2/h27,29,35-36H,4-26,28H2,1-3H3;18H,4-17H2,1-3H3;1-2H3
• InChIKey: ZHYOZYISBPBELJ-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.45
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate?

The IUPAC name of ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate (CID 177064223) is ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate.

What is the SMILES notation for ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate?

The canonical SMILES for ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate is CC.CCCCCCCC(C)COC(=O)CCCCCCCN(CCCCCCCC=O)CCCNc1c(NC)c(=O)c1=O.CCCCCCCCC(CCCCCCCC)OC.

What is the InChIKey of ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate?

The InChIKey is ZHYOZYISBPBELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N3O5.C18H38O.C2H6/c1-4-5-6-10-15-21-29(2)28-42-30(39)22-16-11-9-13-18-25-37(24-17-12-7-8-14-19-27-38)26-20-23-36-32-31(35-3)33(40)34(32)41;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-2/h27,29,35-36H,4-26,28H2,1-3H3;18H,4-17H2,1-3H3;1-2H3.

What are the key properties of ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate?

ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate has a molecular weight of 892.45 g/mol, XLogP of 14.38, 45 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate is sourced from PubChem (CID 177064223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).