bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate

C92H122N18O13S — CID 158116802

About bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate

bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate (PubChem CID 158116802) has the molecular formula C92H122N18O13S and a molecular weight of 1720.17 g/mol. Its IUPAC name is bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate.

Molecular Properties

• Compound Name: bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate
• PubChem CID: 158116802
• Molecular Formula: C92H122N18O13S
• Molecular Weight: 1720.17 g/mol
• Exact Mass: 1718.92
• IUPAC Name: bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate
• SMILES: CCCCc1nc2c(NC(C)=O)nc3ccccc3c2n1OCCCCNC(=O)CC.CCCCc1nc2c(NC(C)=O)nc3ccccc3c2n1OCCCCNC(=O)CC.CCCCc1nc2c(NC(C)=O)nc3ccccc3c2n1OCCCCOC(=O)CC.CCCCc1nc2c(NC(C)=O)nc3ccccc3c2n1OCCCCSC(=O)CC
• InChI: InChI=1S/2C23H31N5O3.C23H30N4O4.C23H30N4O3S/c2*1-4-6-13-19-27-21-22(28(19)31-15-10-9-14-24-20(30)5-2)17-11-7-8-12-18(17)26-23(21)25-16(3)29;1-4-6-13-19-26-21-22(27(19)31-15-10-9-14-30-20(29)5-2)17-11-7-8-12-18(17)25-23(21)24-16(3)28;1-4-6-13-19-26-21-22(27(19)30-14-9-10-15-31-20(29)5-2)17-11-7-8-12-18(17)25-23(21)24-16(3)28/h2*7-8,11-12H,4-6,9-10,13-15H2,1-3H3,(H,24,30)(H,25,26,29);2*7-8,11-12H,4-6,9-10,13-15H2,1-3H3,(H,24,25,28)
• InChIKey: FRCMGFOOELWLQU-UHFFFAOYSA-N
• XLogP: 16.05
• TPSA: 377.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 44
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1720.17
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate?

The IUPAC name of bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate (CID 158116802) is bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate.

What is the SMILES notation for bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate?

The canonical SMILES for bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate is CCCCc1nc2c(NC(C)=O)nc3ccccc3c2n1OCCCCNC(=O)CC.CCCCc1nc2c(NC(C)=O)nc3ccccc3c2n1OCCCCNC(=O)CC.CCCCc1nc2c(NC(C)=O)nc3ccccc3c2n1OCCCCOC(=O)CC.CCCCc1nc2c(NC(C)=O)nc3ccccc3c2n1OCCCCSC(=O)CC.

What is the InChIKey of bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate?

The InChIKey is FRCMGFOOELWLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H31N5O3.C23H30N4O4.C23H30N4O3S/c2*1-4-6-13-19-27-21-22(28(19)31-15-10-9-14-24-20(30)5-2)17-11-7-8-12-18(17)26-23(21)25-16(3)29;1-4-6-13-19-26-21-22(27(19)31-15-10-9-14-30-20(29)5-2)17-11-7-8-12-18(17)25-23(21)24-16(3)28;1-4-6-13-19-26-21-22(27(19)30-14-9-10-15-31-20(29)5-2)17-11-7-8-12-18(17)25-23(21)24-16(3)28/h2*7-8,11-12H,4-6,9-10,13-15H2,1-3H3,(H,24,30)(H,25,26,29);2*7-8,11-12H,4-6,9-10,13-15H2,1-3H3,(H,24,25,28).

What are the key properties of bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate?

bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate has a molecular weight of 1720.17 g/mol, XLogP of 16.05, 44 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]propanamide);S-[4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate;4-(4-acetamido-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl propanoate is sourced from PubChem (CID 158116802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).