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81992-63-4 | 2H-Tetrazolium, 2,3,5-tris[4-(2-carboxyethyl)phenyl]-, chloride
CAS No: 81992-63-4 Catalog No: AG005EPU MDL No:
Product Description
Catalog Number:
AG005EPU
Chemical Name:
2H-Tetrazolium, 2,3,5-tris[4-(2-carboxyethyl)phenyl]-, chloride
CAS Number:
81992-63-4
Molecular Formula:
C28H29ClN4O6
Molecular Weight:
553.0061
IUPAC Name:
3-[4-[2,3-bis[4-(2-carboxyethyl)phenyl]-1H-tetrazol-1-ium-5-yl]phenyl]propanoic acid;chloride
InChI:
InChI=1S/C28H28N4O6.ClH/c33-25(34)16-7-19-1-10-22(11-2-19)28-29-31(23-12-3-20(4-13-23)8-17-26(35)36)32(30-28)24-14-5-21(6-15-24)9-18-27(37)38;/h1-6,10-15H,7-9,16-18H2,(H,29,30)(H,33,34)(H,35,36)(H,37,38);1H
InChI Key:
KVWRURXFRFEOAA-UHFFFAOYSA-N
SMILES:
OC(=O)CCc1ccc(cc1)N1[NH2+]C(=NN1c1ccc(cc1)CCC(=O)O)c1ccc(cc1)CCC(=O)O.[Cl-]
Properties
Complexity:
842
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
552.178g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
553.012g/mol
Monoisotopic Mass:
552.178g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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