heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate

C47H90BrNO6 — CID 146483772

About heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate

heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate (PubChem CID 146483772) has the molecular formula C47H90BrNO6 and a molecular weight of 845.14 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate
• PubChem CID: 146483772
• Molecular Formula: C47H90BrNO6
• Molecular Weight: 845.14 g/mol
• Exact Mass: 843.60
• IUPAC Name: heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate
• SMILES: CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(C)(C)C)CCOC(=O)CCCCCCCBr
• InChI: InChI=1S/C47H90BrNO6/c1-6-8-10-12-17-25-33-43(34-26-18-13-11-9-7-2)54-45(51)36-28-20-15-23-31-39-49(41-42-53-44(50)35-27-19-14-22-30-38-48)40-32-24-16-21-29-37-46(52)55-47(3,4)5/h43H,6-42H2,1-5H3
• InChIKey: KWTYQOZHTKKLLC-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.14
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate?

The IUPAC name of heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate (CID 146483772) is heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate.

What is the SMILES notation for heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate?

The canonical SMILES for heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(C)(C)C)CCOC(=O)CCCCCCCBr.

What is the InChIKey of heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate?

The InChIKey is KWTYQOZHTKKLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90BrNO6/c1-6-8-10-12-17-25-33-43(34-26-18-13-11-9-7-2)54-45(51)36-28-20-15-23-31-39-49(41-42-53-44(50)35-27-19-14-22-30-38-48)40-32-24-16-21-29-37-46(52)55-47(3,4)5/h43H,6-42H2,1-5H3.

What are the key properties of heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate?

heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate has a molecular weight of 845.14 g/mol, XLogP of 14.00, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 146483772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).