Tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate

C₃₆H₄₃Br₂N₈O₅+ — CID 159265287

About Tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate

Tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate (PubChem CID 159265287) has the molecular formula C₃₆H₄₃Br₂N₈O₅+ and a molecular weight of 827.60 g/mol. Its IUPAC name is tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate
• PubChem CID: 159265287
• Molecular Formula: C₃₆H₄₃Br₂N₈O₅+
• Molecular Weight: 827.60 g/mol
• Exact Mass: 825.17
• IUPAC Name: tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate
• SMILES: CCN(Cc1nc2c(c[n+](O)c3cc(Br)ccc23)[nH]1)C(=O)OC(C)(C)C.CCN(Cc1nc2c(cnc3cc(Br)ccc32)[nH]1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H21BrN4O3.C18H21BrN4O2/c1-5-22(17(24)26-18(2,3)4)10-15-20-13-9-23(25)14-8-11(19)6-7-12(14)16(13)21-15;1-5-23(17(24)25-18(2,3)4)10-15-21-14-9-20-13-8-11(19)6-7-12(13)16(14)22-15/h6-9,25H,5,10H2,1-4H3;6-9H,5,10H2,1-4H3,(H,21,22)/p+1
• InChIKey: KBJDOCCULYFLQU-UHFFFAOYSA-O
• XLogP: 8.39
• TPSA: 153.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.60
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate?

The IUPAC name of Tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate (CID 159265287) is tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate.

What is the SMILES notation for Tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate?

The canonical SMILES for Tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate is CCN(Cc1nc2c(c[n+](O)c3cc(Br)ccc23)[nH]1)C(=O)OC(C)(C)C.CCN(Cc1nc2c(cnc3cc(Br)ccc32)[nH]1)C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate?

The InChIKey is KBJDOCCULYFLQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21BrN4O3.C18H21BrN4O2/c1-5-22(17(24)26-18(2,3)4)10-15-20-13-9-23(25)14-8-11(19)6-7-12(14)16(13)21-15;1-5-23(17(24)25-18(2,3)4)10-15-21-14-9-20-13-8-11(19)6-7-12(13)16(14)22-15/h6-9,25H,5,10H2,1-4H3;6-9H,5,10H2,1-4H3,(H,21,22)/p+1.

What are the key properties of Tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate?

Tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate has a molecular weight of 827.60 g/mol, XLogP of 8.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 159265287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159265287 — identifiers, structure, computed properties (public domain)

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