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131032-72-9 | Pyridinium, 4-[2-[4-(dimethylamino)phenyl]ethenyl]-1-(3-sulfopropyl)-, inner salt
CAS No: 131032-72-9 Catalog No: AG000VDH MDL No:
Product Description
Catalog Number:
AG000VDH
Chemical Name:
Pyridinium, 4-[2-[4-(dimethylamino)phenyl]ethenyl]-1-(3-sulfopropyl)-, inner salt
CAS Number:
131032-72-9
Molecular Formula:
C18H22N2O3S
Molecular Weight:
346.4439
IUPAC Name:
3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate
InChI:
InChI=1S/C18H22N2O3S/c1-19(2)18-8-6-16(7-9-18)4-5-17-10-13-20(14-11-17)12-3-15-24(21,22)23/h4-11,13-14H,3,12,15H2,1-2H3
InChI Key:
JTQZWUMHYITWQV-UHFFFAOYSA-N
SMILES:
CN(c1ccc(cc1)/C=C/c1cc[n+](cc1)CCCS(=O)(=O)[O-])C
Properties
Complexity:
470
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.135g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
346.445g/mol
Monoisotopic Mass:
346.135g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
72.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.5
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