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20275-20-1 | Piperidinium, 1,1'-[[1,1'-biphenyl]-4,4'-diylbis(2-oxo-2,1-ethanediyl)]bis[4-hydroxy-1-methyl-, dibromide (9CI)
CAS No: 20275-20-1 Catalog No: AG0028EG MDL No:
Product Description
Catalog Number:
AG0028EG
Chemical Name:
Piperidinium, 1,1'-[[1,1'-biphenyl]-4,4'-diylbis(2-oxo-2,1-ethanediyl)]bis[4-hydroxy-1-methyl-, dibromide (9CI)
CAS Number:
20275-20-1
Molecular Formula:
C28H38Br2N2O4
Molecular Weight:
626.4203
IUPAC Name:
2-[4-(hydroxymethyl)piperidin-1-ium-1-yl]-1-[4-[4-[2-[4-(hydroxymethyl)piperidin-1-ium-1-yl]acetyl]phenyl]phenyl]ethanone;dibromide
InChI:
InChI=1S/C28H36N2O4.2BrH/c31-19-21-9-13-29(14-10-21)17-27(33)25-5-1-23(2-6-25)24-3-7-26(8-4-24)28(34)18-30-15-11-22(20-32)12-16-30;;/h1-8,21-22,31-32H,9-20H2;2*1H
InChI Key:
VLIXJEPKEWRLEM-UHFFFAOYSA-N
SMILES:
OC1CC[N+](CC1)(C)CC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)C[N+]1(C)CCC(CC1)O.[Br-].[Br-]
Properties
Complexity:
583
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
626.118g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
626.43g/mol
Monoisotopic Mass:
624.12g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
83.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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