3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol

C25H41N5S — CID 155696729

About 3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol

3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol (PubChem CID 155696729) has the molecular formula C25H41N5S and a molecular weight of 443.71 g/mol. Its IUPAC name is 3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol.

Molecular Properties

• Compound Name: 3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol
• PubChem CID: 155696729
• Molecular Formula: C25H41N5S
• Molecular Weight: 443.71 g/mol
• Exact Mass: 443.31
• IUPAC Name: 3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol
• SMILES: CCCCC1Nc2c(N)nc3cc(CCCCCN(C)CC(C)(C)CS)ccc3c2N1
• InChI: InChI=1S/C25H41N5S/c1-5-6-11-21-28-22-19-13-12-18(15-20(19)27-24(26)23(22)29-21)10-8-7-9-14-30(4)16-25(2,3)17-31/h12-13,15,21,28-29,31H,5-11,14,16-17H2,1-4H3,(H2,26,27)
• InChIKey: MDRGPTKMUAARKA-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 66.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.71
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol?

The IUPAC name of 3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol (CID 155696729) is 3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol.

What is the SMILES notation for 3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol?

The canonical SMILES for 3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol is CCCCC1Nc2c(N)nc3cc(CCCCCN(C)CC(C)(C)CS)ccc3c2N1.

What is the InChIKey of 3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol?

The InChIKey is MDRGPTKMUAARKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5S/c1-5-6-11-21-28-22-19-13-12-18(15-20(19)27-24(26)23(22)29-21)10-8-7-9-14-30(4)16-25(2,3)17-31/h12-13,15,21,28-29,31H,5-11,14,16-17H2,1-4H3,(H2,26,27).

What are the key properties of 3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol?

3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol has a molecular weight of 443.71 g/mol, XLogP of 5.77, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol is sourced from PubChem (CID 155696729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).