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122341-51-9 | 3-(3-SULFOPROPYL)-2-([3-[(3-PENTYL-2-BENZOTHIAZOLINYLIDENE)METHYL]-5,5-DIMETHYL-2-CYCLOHEXEN-1-YLIDENE]METHYL) BENZOTHIAZOLIUM INNER SALT
CAS No: 122341-51-9 Catalog No: AG009DMI MDL No:
Product Description
Catalog Number:
AG009DMI
Chemical Name:
3-(3-SULFOPROPYL)-2-([3-[(3-PENTYL-2-BENZOTHIAZOLINYLIDENE)METHYL]-5,5-DIMETHYL-2-CYCLOHEXEN-1-YLIDENE]METHYL) BENZOTHIAZOLIUM INNER SALT
CAS Number:
122341-51-9
IUPAC Name:
3-[2-[[5,5-dimethyl-3-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C32H38N2O3S3/c1-4-5-10-16-33-26-12-6-8-14-28(26)38-30(33)20-24-19-25(23-32(2,3)22-24)21-31-34(17-11-18-40(35,36)37)27-13-7-9-15-29(27)39-31/h6-9,12-15,19-21H,4-5,10-11,16-18,22-23H2,1-3H3
InChI Key:
YKVVDMYNFDOTFS-UHFFFAOYSA-N
Properties
Complexity:
1060
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
594.204g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
594.847g/mol
Monoisotopic Mass:
594.204g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
8
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