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96437-73-9 | Piperidinium, 1-(2-(5,6-dihydro-6-oxo-11H-pyrido(2,3-b)(1,4)benzodiazepin-11-yl)-2-oxoethyl)-1-methyl-, iodide
CAS No: 96437-73-9 Catalog No: AG006746 MDL No:
Product Description
Catalog Number:
AG006746
Chemical Name:
Piperidinium, 1-(2-(5,6-dihydro-6-oxo-11H-pyrido(2,3-b)(1,4)benzodiazepin-11-yl)-2-oxoethyl)-1-methyl-, iodide
CAS Number:
96437-73-9
Molecular Formula:
C20H23IN4O2
Molecular Weight:
478.3267
IUPAC Name:
11-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;iodide
InChI:
InChI=1S/C20H22N4O2.HI/c1-24(12-5-2-6-13-24)14-18(25)23-17-10-4-3-8-15(17)20(26)22-16-9-7-11-21-19(16)23;/h3-4,7-11H,2,5-6,12-14H2,1H3;1H
InChI Key:
XKJYFSNZNJOOEP-UHFFFAOYSA-N
SMILES:
O=C(n1c2ccccc2c(=O)[nH]c2c1nccc2)C[N+]1(C)CCCCC1.[I-]
Properties
Complexity:
546
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
478.087g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
478.334g/mol
Monoisotopic Mass:
478.087g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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