2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate

C39H59N5O12S — CID 59601765

About 2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate

2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate (PubChem CID 59601765) has the molecular formula C39H59N5O12S and a molecular weight of 821.99 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate
• PubChem CID: 59601765
• Molecular Formula: C39H59N5O12S
• Molecular Weight: 821.99 g/mol
• Exact Mass: 821.39
• IUPAC Name: 2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate
• SMILES: CCCCCCC(=O)OCCOCCOC(=O)C(CCCC)OC(=O)COCC(=O)Nc1nc2ccccc2c2c1nc(COCC)n2CC(C)(C)NS(C)(=O)=O
• InChI: InChI=1S/C39H59N5O12S/c1-7-10-12-13-19-33(46)54-22-20-52-21-23-55-38(48)30(18-11-8-2)56-34(47)26-53-25-32(45)42-37-35-36(28-16-14-15-17-29(28)40-37)44(31(41-35)24-51-9-3)27-39(4,5)43-57(6,49)50/h14-17,30,43H,7-13,18-27H2,1-6H3,(H,40,42,45)
• InChIKey: SZONJJBIEIZRJL-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 212.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.99
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate?

The IUPAC name of 2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate (CID 59601765) is 2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate.

What is the SMILES notation for 2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate?

The canonical SMILES for 2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate is CCCCCCC(=O)OCCOCCOC(=O)C(CCCC)OC(=O)COCC(=O)Nc1nc2ccccc2c2c1nc(COCC)n2CC(C)(C)NS(C)(=O)=O.

What is the InChIKey of 2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate?

The InChIKey is SZONJJBIEIZRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N5O12S/c1-7-10-12-13-19-33(46)54-22-20-52-21-23-55-38(48)30(18-11-8-2)56-34(47)26-53-25-32(45)42-37-35-36(28-16-14-15-17-29(28)40-37)44(31(41-35)24-51-9-3)27-39(4,5)43-57(6,49)50/h14-17,30,43H,7-13,18-27H2,1-6H3,(H,40,42,45).

What are the key properties of 2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate?

2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate has a molecular weight of 821.99 g/mol, XLogP of 4.58, 28 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl heptanoate is sourced from PubChem (CID 59601765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).