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Chemical Product CAS:79053-80-86,6'-[decane-1,10-diylbis(oxybenzene-3,1-diyl)]bis(3,8-diamino-5-methylphenanthridinium) dichloride

CAS:79053-80-8
6,6'-[decane-1,10-diylbis(oxybenzene-3,1-diyl)]bis(3,8-diamino-5-methylphenanthridinium) dichloride

  • CAS No:

    79053-80-8
  • Name:

    6,6'-[decane-1,10-diylbis(oxybenzene-3,1-diyl)]bis(3,8-diamino-5-methylphenanthridinium) dichloride
  • Molecular Formula:

    C50H54Cl2N6O2
  • Molecular Weight:

    841.9088
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6,6'-[decane-1,10-diylbis(oxybenzene-3,1-diyl ( CASNO:79053-80-8 )

Identification and Related Records
Name:
6,6'-[decane-1,10-diylbis(oxybenzene-3,1-diyl)]bis(3,8-diamino-5-methylphenanthridinium) dichloride
CAS Registry number:
79053-80-8
Iupac name:
6-[3-[10-[3-(3,
8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]decoxy]phenyl]-5-
methylphenanthridin-5-ium-3,8-diamine dichloride
Synonyms:
phenanthridinium, 6,6'-[1,10-decanediylbis(oxy-3,1-phenylene)]bis[3,8-diamino-5-methyl-, chloride (1:2)
Molecular Formula:
C50H54Cl2N6O2
Molecular Weight:
841.9088
Inchi:
InChI=1/C50H52N6O2.2ClH/c1-55-47-31-37(53)19-23-43(47)41-21-17-35(51)29-45(41)49(55)33-13-11-15-39(27-33)57-25-9-7-5-3-4-6-8-10-26-58-40-16-12-14-34(28-40)50-46-30-36(52)18-22-42(46)44-24-20-38(54)32-48(44)56(50)2;;/h11-24,27-32,53-54H,3-10,25-26,51-52H2,1-2H3;2*1H
Canonical SMILES:
C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC(=CC=C4)OCCCCCCCCCCOC5=CC=CC(=C5)C6=C7C=C(C=CC7=C8C=CC(=CC8=[N+]6C)N)N)N)N.[Cl-].[Cl-]
Chemical and Physical Properties
Density:
g/cm3
Boiling Point:
°Cat760mmHg
Flash Point:
°C
Computed Properties:
Molecular Weight:841.90876 [g/mol]
Molecular Formula:C50H54Cl2N6O2
H-Bond Donor:4
H-Bond Acceptor:8
Rotatable Bond Count:15
Tautomer Count:13
Exact Mass:840.36853
MonoIsotopic Mass:840.36853
Topological Polar Surface Area:130
Heavy Atom Count:60
Formal Charge:0
Complexity:1150
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:3
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