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

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ChEBI Name N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)
ChEBI ID CHEBI:64003
ChEBI ASCII Name N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C20H23ClNO2
Net Charge +1
Average Mass 344.85500
Monoisotopic Mass 344.14118
InChI InChI=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
InChIKey HLNOXCRCYMOMLA-UHFFFAOYSA-O
SMILES Cc1cccc(c1)C1C[NH+](CCc2c1cc(O)c(O)c2Cl)CC=C
ChEBI Ontology
Outgoing 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 base of N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol (CHEBI:64004)
Incoming 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 acid 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 Sources
3-allyl-6-chloro-7,8-dihydroxy-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepinium IUPAC
SKF 83822 cation ChEBI
SKF 83822(1+) ChEBI
Last Modified
22 February 2012