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163831-67-2 | Pyridinium, 1-[2-[ethyl[4-[2-[4-[[4-[2-[4-[ethyl(2-pyridinioethyl)amino]-2-methylphenyl]diazenyl]benzoyl]amino]phenyl]diazenyl]-3-methylphenyl]amino]ethyl]-, chloride (1:2)
CAS No: 163831-67-2 Catalog No: AG001UFA MDL No:
Product Description
Catalog Number:
AG001UFA
Chemical Name:
Pyridinium, 1-[2-[ethyl[4-[2-[4-[[4-[2-[4-[ethyl(2-pyridinioethyl)amino]-2-methylphenyl]diazenyl]benzoyl]amino]phenyl]diazenyl]-3-methylphenyl]amino]ethyl]-, chloride (1:2)
CAS Number:
163831-67-2
Molecular Formula:
C45H49Cl2N9O
Molecular Weight:
802.8363
IUPAC Name:
4-[[4-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]-2-methylphenyl]diazenyl]-N-[4-[[4-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]-2-methylphenyl]diazenyl]phenyl]benzamide;dichloride
InChI:
InChI=1S/C45H48N9O.2ClH/c1-5-53(31-29-51-25-9-7-10-26-51)41-21-23-43(35(3)33-41)49-47-39-15-13-37(14-16-39)45(55)46-38-17-19-40(20-18-38)48-50-44-24-22-42(34-36(44)4)54(6-2)32-30-52-27-11-8-12-28-52;;/h7-28,33-34H,5-6,29-32H2,1-4H3;2*1H/q+1;;/p-1
InChI Key:
JHGFUDFKJBYVNE-UHFFFAOYSA-M
SMILES:
CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)NC(=O)c1ccc(cc1)N=Nc1ccc(cc1C)N(CC[n+]1ccccc1)CC)CC[n+]1ccccc1.[Cl-].[Cl-]
EC Number:
420-950-3
Properties
Complexity:
1160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
801.344g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
802.849g/mol
Monoisotopic Mass:
801.344g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
92.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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