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202135-13-5 | Naphtho[1,2-d]thiazolium, 1-ethyl-2-[[3-[(1-ethylnaphtho[1,2-d]thiazol-2(1H)-ylidene)methyl]-2,5,5-trimethyl-2-cyclohexen-1-ylidene]methyl]-, 4-methylbenzenesulfonate (1:1)
CAS No: 202135-13-5 Catalog No: AG00283A MDL No:
Product Description
Catalog Number:
AG00283A
Chemical Name:
Naphtho[1,2-d]thiazolium, 1-ethyl-2-[[3-[(1-ethylnaphtho[1,2-d]thiazol-2(1H)-ylidene)methyl]-2,5,5-trimethyl-2-cyclohexen-1-ylidene]methyl]-, 4-methylbenzenesulfonate (1:1)
CAS Number:
202135-13-5
Molecular Formula:
C44H44N2O3S3
Molecular Weight:
745.0268
IUPAC Name:
(2Z)-1-ethyl-2-[[(3E)-3-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate
InChI:
InChI=1S/C37H37N2S2.C7H8O3S/c1-6-38-33(40-31-18-16-25-12-8-10-14-29(25)35(31)38)20-27-22-37(4,5)23-28(24(27)3)21-34-39(7-2)36-30-15-11-9-13-26(30)17-19-32(36)41-34;1-6-2-4-7(5-3-6)11(8,9)10/h8-21H,6-7,22-23H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
XINYNYPWXJXZFN-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CCn1c(=CC2=C(C)C(=Cc3sc4c([n+]3CC)c3ccccc3cc4)CC(C2)(C)C)sc2c1c1ccccc1cc2
Properties
Complexity:
1190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
744.251g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
745.027g/mol
Monoisotopic Mass:
744.251g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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