nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate

C47H90N4O8S2 — CID 164548464

About nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate

nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate (PubChem CID 164548464) has the molecular formula C47H90N4O8S2 and a molecular weight of 903.39 g/mol. Its IUPAC name is nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate.

Molecular Properties

• Compound Name: nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate
• PubChem CID: 164548464
• Molecular Formula: C47H90N4O8S2
• Molecular Weight: 903.39 g/mol
• Exact Mass: 902.62
• IUPAC Name: nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate
• SMILES: CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCCCCC)C(=O)OCCSSCCOC(=O)NCCN1CCN(C)CC1
• InChI: InChI=1S/C47H90N4O8S2/c1-4-6-8-10-12-20-26-38-56-44(52)28-22-16-14-18-24-31-51(32-25-19-15-17-23-29-45(53)57-39-27-21-13-11-9-7-5-2)47(55)59-41-43-61-60-42-40-58-46(54)48-30-33-50-36-34-49(3)35-37-50/h4-43H2,1-3H3,(H,48,54)
• InChIKey: HTQPHEBGWADBGP-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 126.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.39
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate?

The IUPAC name of nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate (CID 164548464) is nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate.

What is the SMILES notation for nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate?

The canonical SMILES for nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCCCCC)C(=O)OCCSSCCOC(=O)NCCN1CCN(C)CC1.

What is the InChIKey of nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate?

The InChIKey is HTQPHEBGWADBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90N4O8S2/c1-4-6-8-10-12-20-26-38-56-44(52)28-22-16-14-18-24-31-51(32-25-19-15-17-23-29-45(53)57-39-27-21-13-11-9-7-5-2)47(55)59-41-43-61-60-42-40-58-46(54)48-30-33-50-36-34-49(3)35-37-50/h4-43H2,1-3H3,(H,48,54).

What are the key properties of nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate?

nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate has a molecular weight of 903.39 g/mol, XLogP of 11.05, 42 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 164548464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).