2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate

C42H68N6O6S — CID 90146194

About 2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate

2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate (PubChem CID 90146194) has the molecular formula C42H68N6O6S and a molecular weight of 785.11 g/mol. Its IUPAC name is 2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate.

Molecular Properties

• Compound Name: 2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate
• PubChem CID: 90146194
• Molecular Formula: C42H68N6O6S
• Molecular Weight: 785.11 g/mol
• Exact Mass: 784.49
• IUPAC Name: 2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCCSCC(NC(=O)OC(C)(C)C)C(=O)NCCCn1c(COCC)nc2c(N)nc3ccccc3c21
• InChI: InChI=1S/C42H68N6O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-25-36(49)53-28-29-55-31-34(46-41(51)54-42(3,4)5)40(50)44-26-22-27-48-35(30-52-7-2)47-37-38(48)32-23-20-21-24-33(32)45-39(37)43/h20-21,23-24,34H,6-19,22,25-31H2,1-5H3,(H2,43,45)(H,44,50)(H,46,51)
• InChIKey: RUQQNKVMXZBWRU-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 159.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.11
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate?

The IUPAC name of 2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate (CID 90146194) is 2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate.

What is the SMILES notation for 2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate?

The canonical SMILES for 2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCSCC(NC(=O)OC(C)(C)C)C(=O)NCCCn1c(COCC)nc2c(N)nc3ccccc3c21.

What is the InChIKey of 2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate?

The InChIKey is RUQQNKVMXZBWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N6O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-25-36(49)53-28-29-55-31-34(46-41(51)54-42(3,4)5)40(50)44-26-22-27-48-35(30-52-7-2)47-37-38(48)32-23-20-21-24-33(32)45-39(37)43/h20-21,23-24,34H,6-19,22,25-31H2,1-5H3,(H2,43,45)(H,44,50)(H,46,51).

What are the key properties of 2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate?

2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate has a molecular weight of 785.11 g/mol, XLogP of 8.86, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate is sourced from PubChem (CID 90146194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).