potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide

C33H51KN6O4S — CID 155696785

About potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide

potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide (PubChem CID 155696785) has the molecular formula C33H51KN6O4S and a molecular weight of 666.97 g/mol. Its IUPAC name is potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide.

Molecular Properties

• Compound Name: potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide
• PubChem CID: 155696785
• Molecular Formula: C33H51KN6O4S
• Molecular Weight: 666.97 g/mol
• Exact Mass: 666.33
• IUPAC Name: potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide
• SMILES: CCCCc1nc2c([nH]1)c(N)nc1cc(CCCCCNC(=O)C(CS)O[N-]CC(C)(C)COCC(C)(C)CC=O)ccc12.[K+]
• InChI: InChI=1S/C33H51N6O4S.K/c1-6-7-12-27-38-28-24-14-13-23(18-25(24)37-30(34)29(28)39-27)11-9-8-10-16-35-31(41)26(19-44)43-36-20-33(4,5)22-42-21-32(2,3)15-17-40;/h13-14,17-18,26,44H,6-12,15-16,19-22H2,1-5H3,(H2,34,37)(H,35,41)(H,38,39);/q-1;+1
• InChIKey: LBMGXJWVNIQKNL-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 146.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.97
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide?

The IUPAC name of potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide (CID 155696785) is potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide.

What is the SMILES notation for potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide?

The canonical SMILES for potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide is CCCCc1nc2c([nH]1)c(N)nc1cc(CCCCCNC(=O)C(CS)O[N-]CC(C)(C)COCC(C)(C)CC=O)ccc12.[K+].

What is the InChIKey of potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide?

The InChIKey is LBMGXJWVNIQKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N6O4S.K/c1-6-7-12-27-38-28-24-14-13-23(18-25(24)37-30(34)29(28)39-27)11-9-8-10-16-35-31(41)26(19-44)43-36-20-33(4,5)22-42-21-32(2,3)15-17-40;/h13-14,17-18,26,44H,6-12,15-16,19-22H2,1-5H3,(H2,34,37)(H,35,41)(H,38,39);/q-1;+1.

What are the key properties of potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide?

potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide has a molecular weight of 666.97 g/mol, XLogP of 3.13, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide is sourced from PubChem (CID 155696785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).