[2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate

C26H30N5O6PS — CID 149065054

About [2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate

[2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate (PubChem CID 149065054) has the molecular formula C26H30N5O6PS and a molecular weight of 571.60 g/mol. Its IUPAC name is [2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 149065054
• Molecular Formula: C26H30N5O6PS
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.17
• IUPAC Name: [2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
• SMILES: CCCCc1nc2c(N)nc3cc(CCOCCN=C=S)ccc3c2n1Cc1cccc(O)c1OP(=O)(O)O
• InChI: InChI=1S/C26H30N5O6PS/c1-2-3-7-22-30-23-24(31(22)15-18-5-4-6-21(32)25(18)37-38(33,34)35)19-9-8-17(14-20(19)29-26(23)27)10-12-36-13-11-28-16-39/h4-6,8-9,14,32H,2-3,7,10-13,15H2,1H3,(H2,27,29)(H2,33,34,35)
• InChIKey: QMPBHJCWSDGHLP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 165.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

The IUPAC name of [2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate (CID 149065054) is [2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate.

What is the SMILES notation for [2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

The canonical SMILES for [2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate is CCCCc1nc2c(N)nc3cc(CCOCCN=C=S)ccc3c2n1Cc1cccc(O)c1OP(=O)(O)O.

What is the InChIKey of [2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

The InChIKey is QMPBHJCWSDGHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N5O6PS/c1-2-3-7-22-30-23-24(31(22)15-18-5-4-6-21(32)25(18)37-38(33,34)35)19-9-8-17(14-20(19)29-26(23)27)10-12-36-13-11-28-16-39/h4-6,8-9,14,32H,2-3,7,10-13,15H2,1H3,(H2,27,29)(H2,33,34,35).

What are the key properties of [2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

[2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 571.60 g/mol, XLogP of 4.40, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 149065054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).