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

C50H55N5O7S — CID 176885325

About 2-[1-[7-benzyl-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-benzyl-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 176885325) has the molecular formula C50H55N5O7S and a molecular weight of 870.09 g/mol. Its IUPAC name is 2-[1-[7-benzyl-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-benzyl-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: 176885325
• Molecular Formula: C50H55N5O7S
• Molecular Weight: 870.09 g/mol
• Exact Mass: 869.38
• IUPAC Name: 2-[1-[7-benzyl-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(Cc4ccccc4)ccc3c2n1CC(C)(C)OCCN(C(=O)OC(C)(C)C)S(=O)(=O)O
• InChI: InChI=1S/C50H55N5O7S/c1-7-60-34-43-52-44-45(54(43)35-49(5,6)61-31-30-55(63(57,58)59)47(56)62-48(2,3)4)41-29-28-37(32-36-20-12-8-13-21-36)33-42(41)51-46(44)53-50(38-22-14-9-15-23-38,39-24-16-10-17-25-39)40-26-18-11-19-27-40/h8-29,33H,7,30-32,34-35H2,1-6H3,(H,51,53)(H,57,58,59)
• InChIKey: PFYVCMDVWCWULQ-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 145.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.09
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-benzyl-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-benzyl-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid (CID 176885325) is 2-[1-[7-benzyl-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-benzyl-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-benzyl-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(Cc4ccccc4)ccc3c2n1CC(C)(C)OCCN(C(=O)OC(C)(C)C)S(=O)(=O)O.

What is the InChIKey of 2-[1-[7-benzyl-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 PFYVCMDVWCWULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N5O7S/c1-7-60-34-43-52-44-45(54(43)35-49(5,6)61-31-30-55(63(57,58)59)47(56)62-48(2,3)4)41-29-28-37(32-36-20-12-8-13-21-36)33-42(41)51-46(44)53-50(38-22-14-9-15-23-38,39-24-16-10-17-25-39)40-26-18-11-19-27-40/h8-29,33H,7,30-32,34-35H2,1-6H3,(H,51,53)(H,57,58,59).

What are the key properties of 2-[1-[7-benzyl-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-benzyl-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 870.09 g/mol, XLogP of 9.95, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-benzyl-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 176885325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).