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12221-38-4 | Benzothiazolium, 3-(3-amino-3-oxopropyl)-2-[2-[4-(diethylamino)phenyl]diazenyl]-6-ethoxy-, chloride (1:1)
CAS No: 12221-38-4 Catalog No: AG0016Y4 MDL No:
Product Description
Catalog Number:
AG0016Y4
Chemical Name:
Benzothiazolium, 3-(3-amino-3-oxopropyl)-2-[2-[4-(diethylamino)phenyl]diazenyl]-6-ethoxy-, chloride (1:1)
CAS Number:
12221-38-4
Molecular Formula:
C22H28ClN5O2S
Molecular Weight:
462.0080
IUPAC Name:
3-[2-[[4-(diethylamino)phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanamide;chloride
InChI:
InChI=1S/C22H27N5O2S.ClH/c1-4-26(5-2)17-9-7-16(8-10-17)24-25-22-27(14-13-21(23)28)19-12-11-18(29-6-3)15-20(19)30-22;/h7-12,15H,4-6,13-14H2,1-3H3,(H-,23,28);1H
InChI Key:
POELEEGOWIJNBI-UHFFFAOYSA-N
SMILES:
CCOc1ccc2c(c1)sc([n+]2CCC(=O)N)N=Nc1ccc(cc1)N(CC)CC.[Cl-]
EC Number:
235-411-6
Properties
Complexity:
566
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
461.165g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
462.009g/mol
Monoisotopic Mass:
461.165g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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