[2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate

C28H34BrN5O6P+ — CID 153388850

About [2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate

[2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate (PubChem CID 153388850) has the molecular formula C28H34BrN5O6P+ and a molecular weight of 647.49 g/mol. Its IUPAC name is [2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 153388850
• Molecular Formula: C28H34BrN5O6P+
• Molecular Weight: 647.49 g/mol
• Exact Mass: 646.14
• IUPAC Name: [2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
• SMILES: CCCCc1nc2c(N)nc3ccc(C4(C)C[N+]4(CC)C(=O)CBr)cc3c2n1Cc1cccc(O)c1OP(=O)(O)O
• InChI: InChI=1S/C28H33BrN5O6P/c1-4-6-10-22-32-24-25(33(22)15-17-8-7-9-21(35)26(17)40-41(37,38)39)19-13-18(11-12-20(19)31-27(24)30)28(3)16-34(28,5-2)23(36)14-29/h7-9,11-13H,4-6,10,14-16H2,1-3H3,(H4-,30,31,35,37,38,39)/p+1
• InChIKey: VTVUSXLMNNGDKK-UHFFFAOYSA-O
• XLogP: 4.72
• TPSA: 160.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.49
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

The IUPAC name of [2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate (CID 153388850) is [2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate.

What is the SMILES notation for [2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

The canonical SMILES for [2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate is CCCCc1nc2c(N)nc3ccc(C4(C)C[N+]4(CC)C(=O)CBr)cc3c2n1Cc1cccc(O)c1OP(=O)(O)O.

What is the InChIKey of [2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

The InChIKey is VTVUSXLMNNGDKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H33BrN5O6P/c1-4-6-10-22-32-24-25(33(22)15-17-8-7-9-21(35)26(17)40-41(37,38)39)19-13-18(11-12-20(19)31-27(24)30)28(3)16-34(28,5-2)23(36)14-29/h7-9,11-13H,4-6,10,14-16H2,1-3H3,(H4-,30,31,35,37,38,39)/p+1.

What are the key properties of [2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

[2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 647.49 g/mol, XLogP of 4.72, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-amino-8-[1-(2-bromoacetyl)-1-ethyl-2-methylaziridin-1-ium-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 153388850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).