基本情報
- CAS
65104-20-3- 標準SMILES
CCC(=Cc1sc2cc3c(cc2[n+]1CC)OC1(CCCCC1)O3)C=C1Sc2cc3c(cc2N1CC)OC1(CCCCC1)O3.[I-]- InChIKey
PKMABCNBVALBNV-UHFFFAOYSA-M- 分子式
- C35H41IN2O4S2
- 平均分子量
- 744.7 g/mol
- 単同位体質量
- 744.15525
名称と識別子
- 優先名称
- Spiro(cyclohexane-1,2'-(1,3)dioxolo(4,5-f)benzothiazolium), 7'-ethyl-6'-(2-((7'-ethylspiro(cyclohexane-1,2'-(1,3)dioxolo(4,5-f)benzothiazol)-6'(7'H)-ylidene)methyl)-1-buten-1-yl)-, iodide (1:1)
- IUPAC
- 7-ethyl-6-[2-[(7-ethylspiro[[1,3]dioxolo[4,5-f][1,3]benzothiazole-2,1'-cyclohexane]-6-ylidene)methyl]but-1-enyl]spiro[[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-2,1'-cyclohexane] iodide
名称と別名
65104-20-3DTXSID50886730Spiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f]benzothiazolium], 7'-ethyl-6'-[2-[(7'-ethylspiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f]benzothiazol]-6'(7'H)-ylidene)methyl]-1-butenyl]-, iodideSpiro(cyclohexane-1,2'-(1,3)dioxolo(4,5-f)benzothiazolium), 7'-ethyl-6'-(2-((7'-ethylspiro(cyclohexane-1,2'-(1,3)dioxolo(4,5-f)benzothiazol)-6'(7'H)-ylidene)methyl)-1-buten-1-yl)-, iodide (1:1)Spiro(cyclohexane-1,2'-(1,3)dioxolo(4,5-f)benzothiazolium), 7'-ethyl-6'-(2-((7'-ethylspiro(cyclohexane-1,2'-(1,3)dioxolo(4,5-f)benzothiazol)-6'(7'H)-ylidene)methyl)-1-butenyl)-, iodideSpiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f]benzothiazolium], 7'-ethyl-6'-[2-[(7'-ethylspiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f]benzothiazol]-6'(7'H)-ylidene)methyl]-1-buten-1-yl]-, iodide (1:1)RefChem:184789DTXCID501026052PKMABCNBVALBNV-UHFFFAOYSA-M7'-Ethyl-6'-{2-[(7'-ethylspiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f][1,3]benzothiazol]-6'(7'H)-ylidene)methyl]but-1-en-1-yl}spiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f][1,3]benzothiazol[7]ium] iodide
データベース識別子
- CAS
物性
構造計算による物性
- 極性表面積
- 97.6 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 8
- 回転可能結合数
- 5
- 重原子数
- 44
- 形式電荷
- 0
- 複雑度
- 1,010
化学と産業
用途と製造
General Manufacturing InformationSpiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f]benzothiazolium], 7'-ethyl-6'-[2-[(7'-ethylspiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f]benzothiazol]-6'(7'H)-ylidene)methyl]-1-buten-1-yl]-, iodide (1:1): INACTIVE
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