2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine

C29H39N5S — CID 142033105

About 2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine

2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine (PubChem CID 142033105) has the molecular formula C29H39N5S and a molecular weight of 489.73 g/mol. Its IUPAC name is 2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

• Compound Name: 2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine
• PubChem CID: 142033105
• Molecular Formula: C29H39N5S
• Molecular Weight: 489.73 g/mol
• Exact Mass: 489.29
• IUPAC Name: 2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNSc1c(C)c(C)c(C)c(C)c1C
• InChI: InChI=1S/C29H39N5S/c1-7-8-15-25-33-26-27(23-13-9-10-14-24(23)32-29(26)30)34(25)17-12-11-16-31-35-28-21(5)19(3)18(2)20(4)22(28)6/h9-10,13-14,31H,7-8,11-12,15-17H2,1-6H3,(H2,30,32)
• InChIKey: BDGSGWBJXVFONC-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 68.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.73
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine?

The IUPAC name of 2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine (CID 142033105) is 2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine.

What is the SMILES notation for 2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine?

The canonical SMILES for 2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNSc1c(C)c(C)c(C)c(C)c1C.

What is the InChIKey of 2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine?

The InChIKey is BDGSGWBJXVFONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5S/c1-7-8-15-25-33-26-27(23-13-9-10-14-24(23)32-29(26)30)34(25)17-12-11-16-31-35-28-21(5)19(3)18(2)20(4)22(28)6/h9-10,13-14,31H,7-8,11-12,15-17H2,1-6H3,(H2,30,32).

What are the key properties of 2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine?

2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 489.73 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 142033105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).