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88514-26-5 | Piperidinium,1-methyl-1-[1-methyl-2-[4-[3-(1-methylpiperidinio)-1-oxopropyl]-1-piperazinyl]-2-oxoethyl]-,diiodide (9CI)
CAS No: 88514-26-5 Catalog No: AG008A7W MDL No:
Product Description
Catalog Number:
AG008A7W
Chemical Name:
Piperidinium,1-methyl-1-[1-methyl-2-[4-[3-(1-methylpiperidinio)-1-oxopropyl]-1-piperazinyl]-2-oxoethyl]-,diiodide (9CI)
CAS Number:
88514-26-5
Molecular Formula:
C22H42I2N4O2
Molecular Weight:
648.4034
IUPAC Name:
2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-1-yl)propanoyl]piperazin-1-yl]propan-1-one;diiodide
InChI:
InChI=1S/C22H42N4O2.2HI/c1-20(26(3)17-8-5-9-18-26)22(28)24-13-11-23(12-14-24)21(27)10-19-25(2)15-6-4-7-16-25;;/h20H,4-19H2,1-3H3;2*1H/q+2;;/p-2
InChI Key:
SKDYCWMDMKELHM-UHFFFAOYSA-L
SMILES:
O=C(N1CCN(CC1)C(=O)C([N+]1(C)CCCCC1)C)CC[N+]1(C)CCCCC1.[I-].[I-]
Properties
Complexity:
545
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
648.14g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
648.413g/mol
Monoisotopic Mass:
648.14g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
40.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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