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85005-76-1 | 1,3,3-TRIMETHYL-2-[(METHYL-2-NAPHTHYLHYDRAZONO)METHYL]-3H-INDOLIUM ACETATE
CAS No: 85005-76-1 Catalog No: AG004QCM MDL No:
Product Description
Catalog Number:
AG004QCM
Chemical Name:
1,3,3-TRIMETHYL-2-[(METHYL-2-NAPHTHYLHYDRAZONO)METHYL]-3H-INDOLIUM ACETATE
CAS Number:
85005-76-1
Molecular Formula:
C25H27N3O2
Molecular Weight:
401.5008
IUPAC Name:
N-methyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]naphthalen-2-amine;acetate
InChI:
InChI=1S/C23H24N3.C2H4O2/c1-23(2)20-11-7-8-12-21(20)25(3)22(23)16-24-26(4)19-14-13-17-9-5-6-10-18(17)15-19;1-2(3)4/h5-16H,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChI Key:
VBQHWLNNYDYRAE-UHFFFAOYSA-M
SMILES:
CN(c1ccc2c(c1)cccc2)N=CC1=[N+](C)c2c(C1(C)C)cccc2.[O-]C(=O)C
EC Number:
285-007-9
Properties
Complexity:
602
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
401.21g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
401.51g/mol
Monoisotopic Mass:
401.21g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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