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CHEBI:64003 - N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)

Default Structure
ChEBI IDCHEBI:64003
ChEBI NameN-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)
Stars
ASCII NameN-allyl-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-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol.
Last Modified23 August 2024
SubmitterSteve
DownloadsMolfile
FormulaC20H23ClNO2
Net Charge+1
Average Mass344.862
Monoisotopic Mass344.14118
SMILESC=CC[NH+]1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
InChIInChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3/p+1
InChIKeyHLNOXCRCYMOMLA-UHFFFAOYSA-O
ChEBI Ontology
Outgoing Relation(s)
N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) (CHEBI:64003) is a ammonium ion derivative (CHEBI:35274)
N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) (CHEBI:64003) is a organic cation (CHEBI:25697)
N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) (CHEBI:64003) is conjugate acid of N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol (CHEBI:64004)
Incoming Relation(s)
N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide (CHEBI:64002) has part N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) (CHEBI:64003)
N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol (CHEBI:64004) is conjugate base of N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) (CHEBI:64003)
IUPAC Name 
6-chloro-7,8-dihydroxy-1-(3-methylphenyl)-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepinium
Synonyms  Source
3-allyl-6-chloro-7,8-dihydroxy-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepiniumIUPAC
SKF 83822(1+)ChEBI
SKF 83822 cationChEBI