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85187-80-0 | 2-[4-[(4-ETHOXYPHENYL)METHYLAMINO]PHENYL]-1-ETHYLBENZO[CD]INDOLIUM HYDROGEN SULFATE
CAS No: 85187-80-0 Catalog No: AG004QKZ MDL No:
Product Description
Catalog Number:
AG004QKZ
Chemical Name:
2-[4-[(4-ETHOXYPHENYL)METHYLAMINO]PHENYL]-1-ETHYLBENZO[CD]INDOLIUM HYDROGEN SULFATE
CAS Number:
85187-80-0
Molecular Formula:
C28H28N2O5S
Molecular Weight:
504.5973
IUPAC Name:
N-[(4-ethoxyphenyl)methyl]-4-(1-ethylbenzo[cd]indol-1-ium-2-yl)aniline;hydrogen sulfate
InChI:
InChI=1S/C28H26N2O.H2O4S/c1-3-30-26-10-6-8-21-7-5-9-25(27(21)26)28(30)22-13-15-23(16-14-22)29-19-20-11-17-24(18-12-20)31-4-2;1-5(2,3)4/h5-18H,3-4,19H2,1-2H3;(H2,1,2,3,4)
InChI Key:
AKHPOUIOBIMPKV-UHFFFAOYSA-N
SMILES:
[O-]S(=O)(=O)O.CCOc1ccc(cc1)CNc1ccc(cc1)C1=[N+](CC)c2c3c1cccc3ccc2
EC Number:
286-168-8
Properties
Complexity:
691
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
504.172g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
504.601g/mol
Monoisotopic Mass:
504.172g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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