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Chem
J-GLOBAL ID：200907002346023689
Nikkaji number：J652.509A 1,1-Dimethyl-2-[2-[2-[(4-methoxyphenyl)oxy]-3-[2-[1-[4-(sodiooxysulfonyl)butyl]-3,3-dimethylindolin-2-ylidene]ethylidene]-1-cyclohexenyl]ethenyl]-3-(3-isothiocyanatopropyl)-1H-benz[e]indol-3-ium
1,1-ジメチル-2-[2-[2-[(4-メトキシフェニル)オキシ]-3-[2-[1-[4-(ソジオオキシスルホニル)ブチル]-3,3-ジメチルインドリン-2-イリデン]エチリデン]-1-シクロヘキセニル]エテニル]-3-(3-イソチオシアナトプロピル)-1H-ベンゾ[e]インドール-3-イウム
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
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
Molecular formula： C49H53N2[N+]NaO5S2
Molecular formula furigana： C49-H53-N3-NA-O5-S2
Molecular weight： 851.090
InChI：
InChI=1S/C49H53N3O5S2.Na/c1-48(2)41-18-8-9-19-42(41)51(31-10-11-33-59(53,54)55)44(48)28-21-36-15-12-16-37(47(36)57-39-25-23-38(56-5)24-26-39)22-29-45-49(3,4)46-40-17-7-6-14-35(40)20-27-43(46)52(45)32-13-30-50-34-58;/h6-9,14,17-29H,10-13,15-16,30-33H2,1-5H3;/q;+1
InChI key：
JVAMRVDUTYXXRQ-UHFFFAOYSA-N
SMILES：
COc1ccc(OC2=C(CCCC2=CC=C2N(CCCCS(=O)(=O)O[Na])c3ccccc3C2(C)C)C=CC2=[N+](CCCN=C=S)c3ccc4ccccc4c3C2(C)C)cc1
Systematic name (3)： - 1,1-ジメチル-2-[2-[2-[(4-メトキシフェニル)オキシ]-3-[2-[1-[4-(ソジオオキシスルホニル)ブチル]-3,3-ジメチルインドリン-2-イリデン]エチリデン]-1-シクロヘキセニル]エテニル]-3-(3-イソチオシアナトプロピル)-1H-ベンゾ[e]インドール-3-イウム
- 2-(2-{3-[2-(3,3-ジメチル-1-{4-[(ソジオオキシ)スルホニル]ブチル}-2,3-ジヒドロ-1H-インドール-2-イリデン)エチリデン]-2-(4-メトキシフェノキシ)シクロヘキサ-1-エン-1-イル}エテニル)-3-(3-イソチオシアナトプロピル)-1,1-ジメチル-1H-ベンゾ[e]インドール-3-イウム
- 2-(2-{3-[2-(3,3-dimethyl-1-{4-[(sodiooxy)sulfonyl]butyl}-2,3-dihydro-1H-indol-2-ylidene)ethylidene]-2-(4-methoxyphenoxy)cyclohex-1-en-1-yl}ethenyl)-3-(3-isothiocyanatopropyl)-1,1-dimethyl-1H-benzo[e]indol-3-ium
- 1,1-Dimethyl-2-[2-[2-[(4-methoxyphenyl)oxy]-3-[2-[1-[4-(sodiooxysulfonyl)butyl]-3,3-dimethylindolin-2-ylidene]ethylidene]-1-cyclohexenyl]ethenyl]-3-(3-isothiocyanatopropyl)-1H-benz[e]indol-3-ium
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