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114431-30-0 | 6,12-Methano-12H-dibenzo[b,f]thiocin-12-methanamine, 6,11-dihydro-N,N-dimethyl-, (2Z)-2-butenedioate (1:1)
CAS No: 114431-30-0 Catalog No: AG000BC2 MDL No:
Product Description
Catalog Number:
AG000BC2
Chemical Name:
6,12-Methano-12H-dibenzo[b,f]thiocin-12-methanamine, 6,11-dihydro-N,N-dimethyl-, (2Z)-2-butenedioate (1:1)
CAS Number:
114431-30-0
Molecular Formula:
C23H25NO4S
Molecular Weight:
411.5139
IUPAC Name:
but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine
InChI:
InChI=1S/C19H21NS.C4H4O4/c1-20(2)13-19-11-14-7-3-4-8-15(14)18(12-19)21-17-10-6-5-9-16(17)19;5-3(6)1-2-4(7)8/h3-10,18H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
ZXQRRHDIIXTSBZ-UHFFFAOYSA-N
SMILES:
CN(CC12CC(Sc3c2cccc3)c2c(C1)cccc2)C.OC(=O)/C=C\C(=O)O
Properties
Complexity:
501
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
411.15g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
411.516g/mol
Monoisotopic Mass:
411.15g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
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