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138623-83-3 | 3-(3-SULFOPROPYL)-2-([3-[(3-SULFOPROPYL)-2-BENZOTHIAZOLINYLIDENE) METHYL]-5,5-DIMETHYL-2-CYCLOHEXEN-1-YLIDENE]METHYL)BENZOTHIAZOLIUM INNER SALT SODIUM SALT
CAS No: 138623-83-3 Catalog No: AG009DMG MDL No:
Product Description
Catalog Number:
AG009DMG
Chemical Name:
3-(3-SULFOPROPYL)-2-([3-[(3-SULFOPROPYL)-2-BENZOTHIAZOLINYLIDENE) METHYL]-5,5-DIMETHYL-2-CYCLOHEXEN-1-YLIDENE]METHYL)BENZOTHIAZOLIUM INNER SALT SODIUM SALT
CAS Number:
138623-83-3
IUPAC Name:
sodium;3-[(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C30H34N2O6S4.Na/c1-30(2)20-22(18-28-31(13-7-15-41(33,34)35)24-9-3-5-11-26(24)39-28)17-23(21-30)19-29-32(14-8-16-42(36,37)38)25-10-4-6-12-27(25)40-29;/h3-6,9-12,17-19H,7-8,13-16,20-21H2,1-2H3,(H-,33,34,35,36,37,38);/q;+1/p-1
InChI Key:
XSGXVCUGJKNWKR-UHFFFAOYSA-M
Properties
Complexity:
1160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
668.112g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
668.832g/mol
Monoisotopic Mass:
668.112g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
192A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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