N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide

C27H35N7O5S — CID 67222529

About N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide

N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 67222529) has the molecular formula C27H35N7O5S and a molecular weight of 569.69 g/mol. Its IUPAC name is N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide
• PubChem CID: 67222529
• Molecular Formula: C27H35N7O5S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.24
• IUPAC Name: N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(CCN(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H35N7O5S/c1-31(2)17-18-32(40(37,38)23-13-7-6-12-22(23)34(35)36)15-8-9-16-33-24(14-19-39-3)30-25-26(33)20-10-4-5-11-21(20)29-27(25)28/h4-7,10-13H,8-9,14-19H2,1-3H3,(H2,28,29)
• InChIKey: MWSPQLKKHVFJQB-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 149.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide (CID 67222529) is N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide is COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(CCN(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide?

The InChIKey is MWSPQLKKHVFJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O5S/c1-31(2)17-18-32(40(37,38)23-13-7-6-12-22(23)34(35)36)15-8-9-16-33-24(14-19-39-3)30-25-26(33)20-10-4-5-11-21(20)29-27(25)28/h4-7,10-13H,8-9,14-19H2,1-3H3,(H2,28,29).

What are the key properties of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide?

N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 569.69 g/mol, XLogP of 3.30, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 67222529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).