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2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-2-phenyl-1,3-pentadien-1-yl]-3-methylbenzothiazolium perchlorate

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Name

2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-2-phenyl-1,3-pentadien-1-yl]-3-methylbenzothiazolium perchlorate

EINECS N/A
CAS No. 14664-56-3 Density N/A
PSA 110.45000 LogP 6.82050
Solubility N/A Melting Point N/A
Formula C30H29ClN2O4S Boiling Point N/A
Molecular Weight 549.08 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 14664-56-3 (1,3,3-TRIMETHYL-2-((1E,3Z)-5-[3-METHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]-4-PHENYL-1,3-PENTADIENYL)-3H-INDOLIUM PERCHLORATE) Hazard Symbols N/A
Synonyms

3H-Indolium, 1,3,3-trimethyl-2-[5-(3-methyl-2-benzothiazolinylidene)-4-phenyl-1,3-pentadienyl]-, perchlorate (8CI);

 

2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-2-phenyl-1,3-pentadien-1-yl]-3-methylbenzothiazolium perchlorate Specification

The systematic name of 2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-2-phenyl-1,3-pentadien-1-yl]-3-methylbenzothiazolium perchlorate is (2E)-3-methyl-2-[(2Z,4E)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole perchlorate. With the CAS registry number 14664-56-3, it is also named as 3H-Indolium, 1,3,3-trimethyl-2-[5-(3-methyl-2-benzothiazolinylidene)-4-phenyl-1,3-pentadienyl]-, perchlorate (8CI). In addition, its molecular formula is C30H29ClN2O4S and its molecular weight is 549.08. 

The other characteristics of 2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-2-phenyl-1,3-pentadien-1-yl]-3-methylbenzothiazolium perchlorate can be summarized as: (1)Nominal mass: 548; (2)Average mass: 549.0803; (3)Monoisotopic mass: 548.153655; (4)H bond acceptors: 6; (5)H bond donors: 1; (6)Freely Rotating Bonds: 4; (7)Polar Surface Area: 105.82 Å2.

People can use the following data to convert to the molecule structure.
(1)SMILES:CC1(c2ccccc2[N+](=C1C=CC=C(C=C3N(c4ccccc4S3)C)c5ccccc5)C)C.[O-]Cl(=O)(=O)=O
(2)InChI:InChI=1/C30H29N2S.ClHO4/c1-30(2)24-16-8-9-17-25(24)31(3)28(30)20-12-15-23(22-13-6-5-7-14-22)21-29-32(4)26-18-10-11-19-27(26)33-29;2-1(3,4)5/h5-21H,1-4H3;(H,2,3,4,5)/q+1;/p-1
(3)InChIKey:NFTWRVZIJSDSQU-REWHXWOFAL
(4)Std. InChI:InChI=1S/C30H29N2S.ClHO4/c1-30(2)24-16-8-9-17-25(24)31(3)28(30)20-12-15-23(22-13-6-5-7-14-22)21-29-32(4)26-18-10-11-19-27(26)33-29;2-1(3,4)5/h5-21H,1-4H3;(H,2,3,4,5)/q+1;/p-1
(5)Std. InChIKey:NFTWRVZIJSDSQU-UHFFFAOYSA-M

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