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Home > Other Heterocycles > 102505-06-6
102505-06-6 | 1,3,8-Triazaspiro[4.5]decan-4-one, 1-phenyl-8-[3-[2-(2-thienyl)-1,3-dioxolan-2-yl]propyl]-, (2E)-2-butenedioate (1:1)
CAS No: 102505-06-6 Catalog No: AG0007M9 MDL No:
Product Description
Catalog Number:
AG0007M9
Chemical Name:
1,3,8-Triazaspiro[4.5]decan-4-one, 1-phenyl-8-[3-[2-(2-thienyl)-1,3-dioxolan-2-yl]propyl]-, (2E)-2-butenedioate (1:1)
CAS Number:
102505-06-6
Molecular Formula:
C27H33N3O7S
Molecular Weight:
543.6318
IUPAC Name:
(E)-but-2-enedioic acid;1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one
InChI:
InChI=1S/C23H29N3O3S.C4H4O4/c27-21-22(26(18-24-21)19-6-2-1-3-7-19)10-13-25(14-11-22)12-5-9-23(28-15-16-29-23)20-8-4-17-30-20;5-3(6)1-2-4(7)8/h1-4,6-8,17H,5,9-16,18H2,(H,24,27);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChI Key:
SADOYKVGRGQJQK-WLHGVMLRSA-N
SMILES:
O=C1NCN(C21CCN(CC2)CCCC1(OCCO1)c1cccs1)c1ccccc1.OC(=O)/C=C/C(=O)O
Properties
Complexity:
718
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
543.204g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
543.635g/mol
Monoisotopic Mass:
543.204g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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