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85187-87-7 | 2-[[(4-METHOXYPHENYL)METHYLHYDRAZONO]METHYL]-1,3,3-TRIMETHYL-5-NITRO-3H-INDOLIUM DIHYDROGEN PHOSPHONATE
CAS No: 85187-87-7 Catalog No: AG004WC2 MDL No:
Product Description
Catalog Number:
AG004WC2
Chemical Name:
2-[[(4-METHOXYPHENYL)METHYLHYDRAZONO]METHYL]-1,3,3-TRIMETHYL-5-NITRO-3H-INDOLIUM DIHYDROGEN PHOSPHONATE
CAS Number:
85187-87-7
Molecular Formula:
C20H26N4O6P+
Molecular Weight:
449.4174
IUPAC Name:
dihydrogen phosphate;1-(4-methoxyphenyl)-N-[(E)-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine
InChI:
InChI=1S/C20H22N4O3.H3O4P/c1-20(2)17-11-15(24(25)26)7-10-18(17)23(3)19(20)13-22-21-12-14-5-8-16(27-4)9-6-14;1-5(2,3)4/h5-11,13H,12H2,1-4H3;(H3,1,2,3,4)
InChI Key:
YXSIEOSUWCIKPH-UHFFFAOYSA-N
SMILES:
OP(=O)O.COc1ccc(cc1)CNN=CC1=[N+](C)c2c(C1(C)C)cc(cc2)[N+](=O)[O-]
EC Number:
286-176-1
Properties
Complexity:
653
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
464.146g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
464.415g/mol
Monoisotopic Mass:
464.146g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
163A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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