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72845-30-8 | 2-[[3-[(3-Ethyl-5,6-dimethoxybenzothiazol-2(3H)-ylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-3-(3-sulfonatopropyl)benzothiazol-3-ium
CAS No: 72845-30-8 Catalog No: AG00FOME MDL No:
Product Description
Catalog Number:
AG00FOME
Chemical Name:
2-[[3-[(3-Ethyl-5,6-dimethoxybenzothiazol-2(3H)-ylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-3-(3-sulfonatopropyl)benzothiazol-3-ium
CAS Number:
72845-30-8
IUPAC Name:
3-[2-[[3-[(3-ethyl-5,6-dimethoxy-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C31H36N2O5S3/c1-6-32-24-17-25(37-4)26(38-5)18-28(24)40-29(32)15-21-14-22(20-31(2,3)19-21)16-30-33(12-9-13-41(34,35)36)23-10-7-8-11-27(23)39-30/h7-8,10-11,14-18H,6,9,12-13,19-20H2,1-5H3/p+1
InChI Key:
RAAKOKNSYIYVMK-UHFFFAOYSA-O
Properties
Complexity:
1120
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
613.186g/mol
Formal Charge:
1
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
613.826g/mol
Monoisotopic Mass:
613.186g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
6.5
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