N,N`-bis-alkyl butylimmidazole 12b   Click here for help

GtoPdb Ligand ID: 6911

Synonyms: compound 12b [PMID: 23376252] [1]
Compound class: Synthetic organic
Comment: The representation of this compoound on PubChem shows a different tautomer, linked to above.
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2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES CCCCc1n([c+]nc1Cc1ccc(cc1)c1ccccc1c1nnn(n1)[Na])Cc1ccc(cc1)c1ccccc1c1nnn(n1)[Na].[Br-]
Isomeric SMILES CCCCc1n([c+]nc1Cc1ccc(cc1)c1ccccc1c1nnn(n1)[Na])Cc1ccc(cc1)c1ccccc1c1nnn(n1)[Na].[Br-]
InChI InChI=1S/C35H29N10.BrH.2Na/c1-2-3-12-33-32(21-24-13-17-26(18-14-24)28-8-4-6-10-30(28)34-37-41-42-38-34)36-23-45(33)22-25-15-19-27(20-16-25)29-9-5-7-11-31(29)35-39-43-44-40-35;;;/h4-11,13-20H,2-3,12,21-22H2,1H3;1H;;/q-1;;2*+1/p-1
InChI Key BFASNXRKCVRLPK-UHFFFAOYSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
disodium;5-[2-[4-[[4-butyl-3-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]-1H-imidazol-3-ium-5-yl]methyl]phenyl]phenyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene;bromide
Synonyms Click here for help
compound 12b [PMID: 23376252] [1]
Database Links Click here for help
Specialist databases
GPCRdb Ligand N,N`-bis-alkyl butylimmidazole 12b
Other databases
GtoPdb PubChem SID 178103493
PubChem CID 73755247
Search Google for chemical match using the InChIKey BFASNXRKCVRLPK-UHFFFAOYSA-M
Search Google for chemicals with the same backbone BFASNXRKCVRLPK
UniChem Compound Search for chemical match using the InChIKey BFASNXRKCVRLPK-UHFFFAOYSA-M
UniChem Connectivity Search for chemical match using the InChIKey BFASNXRKCVRLPK-UHFFFAOYSA-M