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

IUPAClithium;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
SMILESC.C.CN(C)/C=N/c1ccc(Br)cn1.COC(=O)c1cnc2ccc(Br)cn12.O.O=C(O)c1cnc2ccc(Br)cn12.[Li+].[OH-]
InChIInChI=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+;;;;;;
InChIKeyBSFNKQIBBXOWCD-BPCFVMCCSA-M
MW798.26 g/mol
LogP3.02
Rot. Bonds4

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 Namelithium;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 CID158810857
Molecular FormulaC27H33Br3LiN7O6
Molecular Weight798.26 g/mol
Exact Mass795.02
IUPAC Namelithium;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
SMILESC.C.CN(C)/C=N/c1ccc(Br)cn1.COC(=O)c1cnc2ccc(Br)cn12.O.O=C(O)c1cnc2ccc(Br)cn12.[Li+].[OH-]
InChIInChI=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+;;;;;;
InChIKeyBSFNKQIBBXOWCD-BPCFVMCCSA-M
XLogP3.02
TPSA188.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Ethyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 7141939
Ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate
CID 22031055
6-Bromoimidazo(1,2-a)pyridine-2-carboxylic acid
CID 2757018
Ethyl 5-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 19701375
6-Bromoimidazo[1,2-a]pyridine-3-carboxylic acid
CID 22031912
8-Bromoimidazo[1,2-a]pyridine-2-carboxylic acid
CID 46942157
Ethyl 7-bromoimidazo(1,2-a)pyridine-2-carboxylate
CID 51063904
5-Bromoimidazo(1,2-a)pyridine-2-carboxylic acid
CID 59287268
Methyl 6-bromoimidazo(1,2-a)pyridine-3-carboxylate
CID 76849597
Ethyl 3-amino-8-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 82529178
Ethyl 8-bromo-6-fluoroimidazo[1,2-a]pyridine-2-carboxylate
CID 82530949
Methyl 6-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate
CID 122590755

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).