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154924-50-2 | 2,5-Cyclohexadien-1-aminium, 4-[bis[4-(diethylamino)phenyl]methylene]-N,N-diethyl-, 6-hydroxy-2-naphthalenesulfonate (1:1)
CAS No: 154924-50-2 Catalog No: AG001NHL MDL No:
Product Description
Catalog Number:
AG001NHL
Chemical Name:
2,5-Cyclohexadien-1-aminium, 4-[bis[4-(diethylamino)phenyl]methylene]-N,N-diethyl-, 6-hydroxy-2-naphthalenesulfonate (1:1)
CAS Number:
154924-50-2
Molecular Formula:
C41H51N3O4S
Molecular Weight:
681.9263
IUPAC Name:
[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-diethylazanium;6-hydroxynaphthalene-2-sulfonate
InChI:
InChI=1S/C31H43N3.C10H8O4S/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h13-24,28H,7-12H2,1-6H3;1-6,11H,(H,12,13,14)
InChI Key:
STTIXAHXGBPVTN-UHFFFAOYSA-N
SMILES:
Oc1ccc2c(c1)ccc(c2)S(=O)(=O)[O-].CC[NH+](C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC
EC Number:
417-260-1
Properties
Complexity:
920
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
681.36g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
681.936g/mol
Monoisotopic Mass:
681.36g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
96.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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