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18244-78-5 | NAPHTHO[1,2-D]THIAZOLIUM, 1-ETHYL-2-[2-[(1-ETHYLNAPHTHO[1,2-D]THIAZOL-2(1H)-YLIDENE)METHYL]-1-BUTEN-1-YL]-, 4-METHYLBENZENESULFONATE (1:1)
CAS No: 18244-78-5 Catalog No: AG0023WK MDL No:
Product Description
Catalog Number:
AG0023WK
Chemical Name:
NAPHTHO[1,2-D]THIAZOLIUM, 1-ETHYL-2-[2-[(1-ETHYLNAPHTHO[1,2-D]THIAZOL-2(1H)-YLIDENE)METHYL]-1-BUTEN-1-YL]-, 4-METHYLBENZENESULFONATE (1:1)
CAS Number:
18244-78-5
Molecular Formula:
C38H36N2O3S3
Molecular Weight:
664.8990
IUPAC Name:
(2Z)-1-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate
InChI:
InChI=1S/C31H29N2S2.C7H8O3S/c1-4-21(19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28)20-29-33(6-3)31-25-14-10-8-12-23(25)16-18-27(31)35-29;1-6-2-4-7(5-3-6)11(8,9)10/h7-20H,4-6H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
PHUBEUDHDFHAPB-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CCC(=Cc1sc2c([n+]1CC)c1ccccc1cc2)C=c1sc2c(n1CC)c1ccccc1cc2
Properties
Complexity:
938
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
664.189g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
664.897g/mol
Monoisotopic Mass:
664.189g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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