2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid

C54H64N6O7S — CID 176885322

About 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid

2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid (PubChem CID 176885322) has the molecular formula C54H64N6O7S and a molecular weight of 941.21 g/mol. Its IUPAC name is 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid.

Molecular Properties

• Compound Name: 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid
• PubChem CID: 176885322
• Molecular Formula: C54H64N6O7S
• Molecular Weight: 941.21 g/mol
• Exact Mass: 940.46
• IUPAC Name: 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid
• SMILES: CCOCc1nc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3cc(Cc4ccc(CCN(C)C)cc4)ccc3c2n1CC(C)(C)OCCN(C(=O)OC(C)(C)C)S(=O)(=O)O
• InChI: InChI=1S/C54H64N6O7S/c1-9-65-37-47-56-48-49(59(47)38-53(5,6)66-34-33-60(68(62,63)64)51(61)67-52(2,3)4)45-30-29-41(35-40-27-25-39(26-28-40)31-32-58(7)8)36-46(45)55-50(48)57-54(42-19-13-10-14-20-42,43-21-15-11-16-22-43)44-23-17-12-18-24-44/h10-30,36H,9,31-35,37-38H2,1-8H3,(H,55,57)(H,62,63,64)
• InChIKey: UCWKFDFWDMQXNG-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 148.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.21
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid?

The IUPAC name of 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid (CID 176885322) is 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid.

What is the SMILES notation for 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid?

The canonical SMILES for 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid is CCOCc1nc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3cc(Cc4ccc(CCN(C)C)cc4)ccc3c2n1CC(C)(C)OCCN(C(=O)OC(C)(C)C)S(=O)(=O)O.

What is the InChIKey of 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid?

The InChIKey is UCWKFDFWDMQXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N6O7S/c1-9-65-37-47-56-48-49(59(47)38-53(5,6)66-34-33-60(68(62,63)64)51(61)67-52(2,3)4)45-30-29-41(35-40-27-25-39(26-28-40)31-32-58(7)8)36-46(45)55-50(48)57-54(42-19-13-10-14-20-42,43-21-15-11-16-22-43)44-23-17-12-18-24-44/h10-30,36H,9,31-35,37-38H2,1-8H3,(H,55,57)(H,62,63,64).

What are the key properties of 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid?

2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid has a molecular weight of 941.21 g/mol, XLogP of 10.06, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid is sourced from PubChem (CID 176885322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).