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131311-25-6 | Pyridinium, 3-bromo-5-[[[3-[[2-[[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]oxy]ethyl]amino]-3-oxopropyl]phenylamino]carbonyl]-1-propyl-, nitrate (1:1)
CAS No: 131311-25-6 Catalog No: AG000VX2 MDL No:
Product Description
Catalog Number:
AG000VX2
Chemical Name:
Pyridinium, 3-bromo-5-[[[3-[[2-[[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]oxy]ethyl]amino]-3-oxopropyl]phenylamino]carbonyl]-1-propyl-, nitrate (1:1)
CAS Number:
131311-25-6
Molecular Formula:
C30H34BrN5O7
Molecular Weight:
656.5243
IUPAC Name:
2-[3-(N-(2-bromo-1-propyl-2H-pyridine-4-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;nitric acid
InChI:
InChI=1S/C30H35BrN4O4.HNO3/c1-2-16-33-17-13-24(21-27(33)31)29(37)35(26-10-4-3-5-11-26)19-14-28(36)32-15-20-39-30(38)34-18-12-23-8-6-7-9-25(23)22-34;2-1(3)4/h3-11,13,17,21,27H,2,12,14-16,18-20,22H2,1H3,(H,32,36);(H,2,3,4)
InChI Key:
UOZBZWREOXRQLG-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)[O-].CCC[n+]1cc(Br)cc(c1)C(=O)N(c1ccccc1)CCC(=O)NCCOC(=O)N1CCc2c(C1)cccc2
Properties
Complexity:
928
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
657.18g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
658.55g/mol
Monoisotopic Mass:
657.18g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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