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41040-74-8 | 1-methyl-1-{[2-(2-{2-methyl-4-[(1-methylpiperidinium-1-yl)methyl]-1,3-dioxolan-2-yl}ethyl)-1,3-dioxolan-4-yl]methyl}piperidinium diiodide
CAS No: 41040-74-8 Catalog No: AG0073J9 MDL No:
Product Description
Catalog Number:
AG0073J9
Chemical Name:
1-methyl-1-{[2-(2-{2-methyl-4-[(1-methylpiperidinium-1-yl)methyl]-1,3-dioxolan-2-yl}ethyl)-1,3-dioxolan-4-yl]methyl}piperidinium diiodide
CAS Number:
41040-74-8
Molecular Formula:
C23H44I2N2O4
Molecular Weight:
666.4154
IUPAC Name:
1-methyl-1-[[2-[2-[2-methyl-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium;diiodide
InChI:
InChI=1S/C23H44N2O4.2HI/c1-23(27-19-21(29-23)17-25(3)14-8-5-9-15-25)11-10-22-26-18-20(28-22)16-24(2)12-6-4-7-13-24;;/h20-22H,4-19H2,1-3H3;2*1H/q+2;;/p-2
InChI Key:
VXGJKJHZRRWPRY-UHFFFAOYSA-L
SMILES:
C[N+]1(CCCCC1)CC1COC(O1)CCC1(C)OCC(O1)C[N+]1(C)CCCCC1.[I-].[I-]
Properties
Complexity:
533
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
666.139g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
666.424g/mol
Monoisotopic Mass:
666.139g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
36.9A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
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