2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol

C28H32N6OS — CID 142033120

About 2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol

2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol (PubChem CID 142033120) has the molecular formula C28H32N6OS and a molecular weight of 500.67 g/mol. Its IUPAC name is 2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol
• PubChem CID: 142033120
• Molecular Formula: C28H32N6OS
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.24
• IUPAC Name: 2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol
• SMILES: CN(C)c1cccc2c(SNCCCCn3c(CCO)nc4c(N)nc5ccccc5c43)cccc12
• InChI: InChI=1S/C28H32N6OS/c1-33(2)23-13-7-11-20-19(23)10-8-14-24(20)36-30-16-5-6-17-34-25(15-18-35)32-26-27(34)21-9-3-4-12-22(21)31-28(26)29/h3-4,7-14,30,35H,5-6,15-18H2,1-2H3,(H2,29,31)
• InChIKey: YBCXXFDXNIQPSK-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 92.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol?

The IUPAC name of 2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol (CID 142033120) is 2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol.

What is the SMILES notation for 2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol?

The canonical SMILES for 2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol is CN(C)c1cccc2c(SNCCCCn3c(CCO)nc4c(N)nc5ccccc5c43)cccc12.

What is the InChIKey of 2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol?

The InChIKey is YBCXXFDXNIQPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6OS/c1-33(2)23-13-7-11-20-19(23)10-8-14-24(20)36-30-16-5-6-17-34-25(15-18-35)32-26-27(34)21-9-3-4-12-22(21)31-28(26)29/h3-4,7-14,30,35H,5-6,15-18H2,1-2H3,(H2,29,31).

What are the key properties of 2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol?

2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol has a molecular weight of 500.67 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol is sourced from PubChem (CID 142033120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).