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16470-42-1 | Naphtho[1,2-d]thiazolium, 2-[2-(phenylamino)ethenyl]-1-(3-sulfopropyl)-, inner salt
CAS No: 16470-42-1 Catalog No: AG001V1M MDL No:
Product Description
Catalog Number:
AG001V1M
Chemical Name:
Naphtho[1,2-d]thiazolium, 2-[2-(phenylamino)ethenyl]-1-(3-sulfopropyl)-, inner salt
CAS Number:
16470-42-1
Molecular Formula:
C31H33N2O6S2-
Molecular Weight:
593.7335
IUPAC Name:
3-[2-(2-anilinoethenyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
InChI:
InChI=1S/C22H20N2O3S2/c25-29(26,27)16-6-15-24-21(13-14-23-18-8-2-1-3-9-18)28-20-12-11-17-7-4-5-10-19(17)22(20)24/h1-5,7-14H,6,15-16H2,(H,25,26,27)/p+1
InChI Key:
UMIOJVMUXCGWLB-UHFFFAOYSA-O
SMILES:
CC[N+](=C1C=CC(=C(c2cc(cc3c2ccc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])c2ccc(cc2)N(CC)CC)C=C1)CC
EC Number:
240-523-3
Properties
Complexity:
658
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
425.099g/mol
Formal Charge:
1
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
425.541g/mol
Monoisotopic Mass:
425.099g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.9
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