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116817-26-6 | 3-Thiophenepropanamine, N,N-dimethyl-γ-(1-naphthalenyloxy)-, ethanedioate (1:1)
CAS No: 116817-26-6 Catalog No: AG000D9N MDL No:
Product Description
Catalog Number:
AG000D9N
Chemical Name:
3-Thiophenepropanamine, N,N-dimethyl-γ-(1-naphthalenyloxy)-, ethanedioate (1:1)
CAS Number:
116817-26-6
Molecular Formula:
C21H23NO5S
Molecular Weight:
401.4760
IUPAC Name:
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-3-ylpropan-1-amine;oxalic acid
InChI:
InChI=1S/C19H21NOS.C2H2O4/c1-20(2)12-10-18(16-11-13-22-14-16)21-19-9-5-7-15-6-3-4-8-17(15)19;3-1(4)2(5)6/h3-9,11,13-14,18H,10,12H2,1-2H3;(H,3,4)(H,5,6)
InChI Key:
NGBZDOTXQWKUDT-UHFFFAOYSA-N
SMILES:
OC(=O)C(=O)O.CN(CCC(c1cscc1)Oc1cccc2c1cccc2)C
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
401.13g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
401.477g/mol
Monoisotopic Mass:
401.13g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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