Lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate

C₂₇H₃₃Br₃LiN₇O₆ — CID 158810857

About Lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate

Lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate (PubChem CID 158810857) has the molecular formula C₂₇H₃₃Br₃LiN₇O₆ and a molecular weight of 798.26 g/mol. Its IUPAC name is lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate.

Molecular Properties

• Compound Name: Lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate
• PubChem CID: 158810857
• Molecular Formula: C₂₇H₃₃Br₃LiN₇O₆
• Molecular Weight: 798.26 g/mol
• Exact Mass: 795.02
• IUPAC Name: lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate
• SMILES: C.C.CN(C)/C=N/c1ccc(Br)cn1.COC(=O)c1cnc2ccc(Br)cn12.O.O=C(O)c1cnc2ccc(Br)cn12.[Li+].[OH-]
• InChI: InChI=1S/C9H7BrN2O2.C8H10BrN3.C8H5BrN2O2.2CH4.Li.2H2O/c1-14-9(13)7-4-11-8-3-2-6(10)5-12(7)8;1-12(2)6-11-8-4-3-7(9)5-10-8;9-5-1-2-7-10-3-6(8(12)13)11(7)4-5;;;;;/h2-5H,1H3;3-6H,1-2H3;1-4H,(H,12,13);2*1H4;;2*1H2/q;;;;;+1;;/p-1/b;11-6+
• InChIKey: BSFNKQIBBXOWCD-BPCFVMCCSA-M
• XLogP: 3.02
• TPSA: 188.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.26
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate?

The IUPAC name of Lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate (CID 158810857) is lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate.

What is the SMILES notation for Lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate?

The canonical SMILES for Lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate is C.C.CN(C)/C=N/c1ccc(Br)cn1.COC(=O)c1cnc2ccc(Br)cn12.O.O=C(O)c1cnc2ccc(Br)cn12.[Li+].[OH-].

What is the InChIKey of Lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate?

The InChIKey is BSFNKQIBBXOWCD-BPCFVMCCSA-M. The full InChI is InChI=1S/C9H7BrN2O2.C8H10BrN3.C8H5BrN2O2.2CH4.Li.2H2O/c1-14-9(13)7-4-11-8-3-2-6(10)5-12(7)8;1-12(2)6-11-8-4-3-7(9)5-10-8;9-5-1-2-7-10-3-6(8(12)13)11(7)4-5;;;;;/h2-5H,1H3;3-6H,1-2H3;1-4H,(H,12,13);2*1H4;;2*1H2/q;;;;;+1;;/p-1/b;11-6+;;;;;;.

What are the key properties of Lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate?

Lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate has a molecular weight of 798.26 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Lithium;6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;N'-(5-bromo-2-pyridinyl)-N,N-dimethylmethanimidamide;methane;methyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 158810857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158810857 — identifiers, structure, computed properties (public domain)

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