[3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate

C27H33IN5O7P — CID 149489328

About [3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate

[3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate (PubChem CID 149489328) has the molecular formula C27H33IN5O7P and a molecular weight of 697.47 g/mol. Its IUPAC name is [3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 149489328
• Molecular Formula: C27H33IN5O7P
• Molecular Weight: 697.47 g/mol
• Exact Mass: 697.12
• IUPAC Name: [3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
• SMILES: CCCCc1nc2c(N)nc3cc(CCOCCNC(=O)CI)ccc3c2n1Cc1cc(OP(=O)(O)O)ccc1O
• InChI: InChI=1S/C27H33IN5O7P/c1-2-3-4-23-32-25-26(33(23)16-18-14-19(6-8-22(18)34)40-41(36,37)38)20-7-5-17(13-21(20)31-27(25)29)9-11-39-12-10-30-24(35)15-28/h5-8,13-14,34H,2-4,9-12,15-16H2,1H3,(H2,29,31)(H,30,35)(H2,36,37,38)
• InChIKey: ZEUGISVYGJRIRO-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 182.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.47
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The IUPAC name of [3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate (CID 149489328) is [3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate.

What is the SMILES notation for [3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The canonical SMILES for [3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate is CCCCc1nc2c(N)nc3cc(CCOCCNC(=O)CI)ccc3c2n1Cc1cc(OP(=O)(O)O)ccc1O.

What is the InChIKey of [3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The InChIKey is ZEUGISVYGJRIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33IN5O7P/c1-2-3-4-23-32-25-26(33(23)16-18-14-19(6-8-22(18)34)40-41(36,37)38)20-7-5-17(13-21(20)31-27(25)29)9-11-39-12-10-30-24(35)15-28/h5-8,13-14,34H,2-4,9-12,15-16H2,1H3,(H2,29,31)(H,30,35)(H2,36,37,38).

What are the key properties of [3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

[3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 697.47 g/mol, XLogP of 3.85, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 149489328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).