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89205-98-1 | 1H-Tetrazolium, 1,3,5-tris[4-(ethoxycarbonyl)phenyl]-, chloride
CAS No: 89205-98-1 Catalog No: AG0045HU MDL No:
Product Description
Catalog Number:
AG0045HU
Chemical Name:
1H-Tetrazolium, 1,3,5-tris[4-(ethoxycarbonyl)phenyl]-, chloride
CAS Number:
89205-98-1
Molecular Formula:
C28H29ClN4O6
Molecular Weight:
553.0061
IUPAC Name:
ethyl 4-[1,3-bis(4-ethoxycarbonylphenyl)-1,2-dihydrotetrazol-1-ium-5-yl]benzoate;chloride
InChI:
InChI=1S/C28H28N4O6.ClH/c1-4-36-26(33)20-9-7-19(8-10-20)25-29-32(24-17-13-22(14-18-24)28(35)38-6-3)30-31(25)23-15-11-21(12-16-23)27(34)37-5-2;/h7-18,30H,4-6H2,1-3H3;1H
InChI Key:
CXWMJMNSZMLBMR-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)N1N=C([NH+](N1)c1ccc(cc1)C(=O)OCC)c1ccc(cc1)C(=O)OCC.[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:
2
Isotope Atom Count:
0
Molecular Weight:
553.012g/mol
Monoisotopic Mass:
552.178g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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