Chem
J-GLOBAL ID：200907051744891659   Nikkaji number：J661.894D

9-[4-(Chlorosulfonyl)-2-sulfonatophenyl]-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i′j′]diquinolizin-18-ium

9-[4-(クロロスルホニル)-2-スルホナトフェニル]-2,3,6,7,12,13,16,17-オクタヒドロ-1H,5H,11H,15H-キサンテノ[2,3,4-ij:5,6,7-i′j′]ジキノリジン-18-イウム
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C31H29ClN2O4[O-][O+]S2
Molecular formula furigana： C31-H29-CL-N2-O6-S2
Molecular weight： 625.150
InChI： InChI=1S/C31H29ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17H,1-8,11-14H2
InChI key： MPLHNVLQVRSVEE-UHFFFAOYSA-N
SMILES： [O-]S(=O)(=O)c1cc(ccc1c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34)S(=O)(=O)Cl
Systematic name  (3)：
  • 9-[4-(クロロスルホニル)-2-スルホナトフェニル]-2,3,6,7,12,13,16,17-オクタヒドロ-1H,5H,11H,15H-キサンテノ[2,3,4-ij:5,6,7-i′j′]ジキノリジン-18-イウム
  • 16-[4-(クロロスルホニル)-2-スルホナトフェニル]-3λ4-オキサ-9,23-ジアザヘプタシクロ[17.7.1.15,9.02,17.04,15.023,27.013,28]オクタコサ-1,3,5(28),13,15,17,19(27)-ヘプタエン-3-イリウム
  • 16-[4-(chlorosulfonyl)-2-sulfonatophenyl]-3λ4-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,3,5(28),13,15,17,19(27)-heptaen-3-ylium
Other name (1)：
  • 9-[4-(Chlorosulfonyl)-2-sulfonatophenyl]-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i′j′]diquinolizin-18-ium
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