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681806-46-2 | 1H-Isoindole,2-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-2,3-dihydro-1-methyl-,(2Z)-2-butenedioate (1:1)
CAS No: 681806-46-2 Catalog No: AG00FHHZ MDL No:
Product Description
Catalog Number:
AG00FHHZ
Chemical Name:
1H-Isoindole,2-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-2,3-dihydro-1-methyl-,(2Z)-2-butenedioate (1:1)
CAS Number:
681806-46-2
Molecular Formula:
C17H21N3O4
Molecular Weight:
331.3663
IUPAC Name:
(Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole
InChI:
InChI=1S/C13H17N3.C4H4O4/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13;5-3(6)1-2-4(7)8/h2-5,10H,6-9H2,1H3,(H,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChI Key:
DDIQGSUEJOOQQQ-BTJKTKAUSA-N
SMILES:
CC1N(CC2=NCCN2)Cc2c1cccc2.OC(=O)C=CC(=O)O
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
331.153g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
331.372g/mol
Monoisotopic Mass:
331.153g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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