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20845-56-1 | Piperidine, 4-(2,3-dihydro-1H-inden-2-yl)-1-methyl-, (2E)-2-butenedioate (1:1)
CAS No: 20845-56-1 Catalog No: AG002JP6 MDL No:
Product Description
Catalog Number:
AG002JP6
Chemical Name:
Piperidine, 4-(2,3-dihydro-1H-inden-2-yl)-1-methyl-, (2E)-2-butenedioate (1:1)
CAS Number:
20845-56-1
Molecular Formula:
C19H25NO4
Molecular Weight:
331.4061
IUPAC Name:
(E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine
InChI:
InChI=1S/C15H21N.C4H4O4/c1-16-8-6-12(7-9-16)15-10-13-4-2-3-5-14(13)11-15;5-3(6)1-2-4(7)8/h2-5,12,15H,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChI Key:
PDMFRGZUOYKVBJ-WLHGVMLRSA-N
SMILES:
CN1CCC(CC1)C1Cc2c(C1)cccc2.OC(=O)/C=C/C(=O)O
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
331.178g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
331.412g/mol
Monoisotopic Mass:
331.178g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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