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

C26H30N5O7P — CID 157100243

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

[2-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate (PubChem CID 157100243) has the molecular formula C26H30N5O7P and a molecular weight of 555.53 g/mol. Its IUPAC name is [2-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)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-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 157100243
• Molecular Formula: C26H30N5O7P
• Molecular Weight: 555.53 g/mol
• Exact Mass: 555.19
• IUPAC Name: [2-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
• SMILES: CCCCc1nc2c(N)nc3cc(CCOCCN=C=O)ccc3c2n1Cc1cccc(O)c1OP(=O)(O)O
• InChI: InChI=1S/C26H30N5O7P/c1-2-3-7-22-30-23-24(31(22)15-18-5-4-6-21(33)25(18)38-39(34,35)36)19-9-8-17(14-20(19)29-26(23)27)10-12-37-13-11-28-16-32/h4-6,8-9,14,33H,2-3,7,10-13,15H2,1H3,(H2,27,29)(H2,34,35,36)
• InChIKey: OWXXUZCMCVYGOR-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 182.38 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	555.53
LogP ≤ 5	3.63
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': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)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-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate (CID 157100243) is [2-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)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-isocyanatoethoxy)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-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate is CCCCc1nc2c(N)nc3cc(CCOCCN=C=O)ccc3c2n1Cc1cccc(O)c1OP(=O)(O)O.

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

The InChIKey is OWXXUZCMCVYGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N5O7P/c1-2-3-7-22-30-23-24(31(22)15-18-5-4-6-21(33)25(18)38-39(34,35)36)19-9-8-17(14-20(19)29-26(23)27)10-12-37-13-11-28-16-32/h4-6,8-9,14,33H,2-3,7,10-13,15H2,1H3,(H2,27,29)(H2,34,35,36).

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

[2-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 555.53 g/mol, XLogP of 3.63, 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-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 157100243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).