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Home > Other Heterocycles > 69194-32-7
69194-32-7 | (5E)-5-benzylidene-3-methyl-9-phenyl-8-propyl-3,7,8-triazabicyclo[4.3.0]non-6-ene; phosphoric acid
CAS No: 69194-32-7 Catalog No: AG005WWS MDL No:
Product Description
Catalog Number:
AG005WWS
Chemical Name:
(5E)-5-benzylidene-3-methyl-9-phenyl-8-propyl-3,7,8-triazabicyclo[4.3.0]non-6-ene; phosphoric acid
CAS Number:
69194-32-7
Molecular Formula:
C23H30N3O4P
Molecular Weight:
443.4758
IUPAC Name:
7-benzylidene-5-methyl-3-phenyl-2-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;phosphoric acid
InChI:
InChI=1S/C23H27N3.H3O4P/c1-3-14-26-23(19-12-8-5-9-13-19)21-17-25(2)16-20(22(21)24-26)15-18-10-6-4-7-11-18;1-5(2,3)4/h4-13,15,21,23H,3,14,16-17H2,1-2H3;(H3,1,2,3,4)
InChI Key:
LSHUMIVNEQDMFT-UHFFFAOYSA-N
SMILES:
OP(=O)(O)O.CCCN1N=C2C(C1c1ccccc1)CN(C/C/2=C\c1ccccc1)C
Properties
Complexity:
575
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
443.197g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
443.484g/mol
Monoisotopic Mass:
443.197g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
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