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21280-12-6 | 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-(pyrimidin-2-yl)piperazin-1-ium iodide
CAS No: 21280-12-6 Catalog No: AG007QVX MDL No:
Product Description
Catalog Number:
AG007QVX
Chemical Name:
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-(pyrimidin-2-yl)piperazin-1-ium iodide
CAS Number:
21280-12-6
Molecular Formula:
C17H21IN4O2
Molecular Weight:
440.2787
IUPAC Name:
2-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]pyrimidine;iodide
InChI:
InChI=1S/C17H21N4O2.HI/c1-21(12-14-3-4-15-16(11-14)23-13-22-15)9-7-20(8-10-21)17-18-5-2-6-19-17;/h2-6,11H,7-10,12-13H2,1H3;1H/q+1;/p-1
InChI Key:
CCPIXLVBFBJQMO-UHFFFAOYSA-M
SMILES:
C[N+]1(CCN(CC1)c1ncccn1)Cc1ccc2c(c1)OCO2.[I-]
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.071g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
440.285g/mol
Monoisotopic Mass:
440.071g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
47.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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