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)

HCID 103178

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Basic information

CAS: 65104-20-3
Standard SMILES: CCC(=Cc1sc2cc3c(cc2[n+]1CC)OC1(CCCCC1)O3)C=C1Sc2cc3c(cc2N1CC)OC1(CCCCC1)O3.[I-]
InChIKey: PKMABCNBVALBNV-UHFFFAOYSA-M
Molecular formula: C35H41IN2O4S2
Average molar mass: 744.7 g/mol
Monoisotopic mass: 744.15525

Names & identifiers

Preferred name: 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

Names & synonyms

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

Database identifiers

CAS: 65104-20-3
PubChem CID: 103178
DTXSID: DTXSID50886730

Properties

Computed structural properties

Topological polar surface area: 97.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 44
Formal charge: 0
Complexity: 1,010

Chemistry & industry

Uses & manufacturing

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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