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27969-54-6 | 3-(3-SULFOPROPYL)-2-(2-((3-SULFOPROPYL)-2-(3H)-BENZOTHIAZOLYLIDENE)METHYL)-1-BUTENYL)-BENZOTHIAZOLIUM HYDROXIDE, INNER SALT, SODIUM SALT
CAS No: 27969-54-6 Catalog No: AG00C1LH MDL No:
Product Description
Catalog Number:
AG00C1LH
Chemical Name:
3-(3-SULFOPROPYL)-2-(2-((3-SULFOPROPYL)-2-(3H)-BENZOTHIAZOLYLIDENE)METHYL)-1-BUTENYL)-BENZOTHIAZOLIUM HYDROXIDE, INNER SALT, SODIUM SALT
CAS Number:
27969-54-6
IUPAC Name:
sodium;3-[(2E)-2-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C25H28N2O6S4.Na/c1-2-19(17-24-26(13-7-15-36(28,29)30)20-9-3-5-11-22(20)34-24)18-25-27(14-8-16-37(31,32)33)21-10-4-6-12-23(21)35-25;/h3-6,9-12,17-18H,2,7-8,13-16H2,1H3,(H-,28,29,30,31,32,33);/q;+1/p-1
InChI Key:
PJKMPUZUCUPOTQ-UHFFFAOYSA-M
Properties
Complexity:
942
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
602.065g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
602.729g/mol
Monoisotopic Mass:
602.065g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
192A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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