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129658-18-0 | Benzeneethanamine, 2,5-dimethoxy-N,N-dimethyl-4-(pentylthio)-, (2Z)-2-butenedioate (1:1)
CAS No: 129658-18-0 Catalog No: AG000ZA7 MDL No:
Product Description
Catalog Number:
AG000ZA7
Chemical Name:
Benzeneethanamine, 2,5-dimethoxy-N,N-dimethyl-4-(pentylthio)-, (2Z)-2-butenedioate (1:1)
CAS Number:
129658-18-0
Molecular Formula:
C21H33NO6S
Molecular Weight:
427.5548
IUPAC Name:
but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N,N-dimethylethanamine
InChI:
InChI=1S/C17H29NO2S.C4H4O4/c1-6-7-8-11-21-17-13-15(19-4)14(9-10-18(2)3)12-16(17)20-5;5-3(6)1-2-4(7)8/h12-13H,6-11H2,1-5H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
DSJJTMFUKPMHAG-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C\C(=O)O.CCCCCSc1cc(OC)c(cc1OC)CCN(C)C
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
427.203g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
427.556g/mol
Monoisotopic Mass:
427.203g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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