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CHEBI:64000 - N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)

ChEBI IDCHEBI:64000
ChEBI NameN-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)
Stars
ASCII NameN-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)
DefinitionAn organic cation obtained by protonation of the tertiary amino function of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol.
Last Modified19 February 2013
SubmitterSteve
DownloadsMolfile
FormulaC18H21ClNO2
Net Charge+1
Average Mass318.824
Monoisotopic Mass318.12553
SMILESCc1cccc(C2C[NH+](C)CCc3c2cc(O)c(O)c3Cl)c1
InChIInChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/p+1
InChIKeyJXMYTVOBSFOHAF-UHFFFAOYSA-O
ChEBI Ontology
Outgoing Relation(s)
N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) (CHEBI:64000) is a ammonium ion derivative (CHEBI:35274)
N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) (CHEBI:64000) is a organic cation (CHEBI:25697)
N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) (CHEBI:64000) is conjugate acid of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol (CHEBI:64001)
Incoming Relation(s)
N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide (CHEBI:63996) has part N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) (CHEBI:64000)
N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol (CHEBI:64001) is conjugate base of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) (CHEBI:64000)
IUPAC Name 
6-chloro-7,8-dihydroxy-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepinium
Synonyms  Source
SKF 83959(1+)ChEBI
SKF 83959 cationChEBI