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Home > Other Heterocycles > 102504-98-3
102504-98-3 | 1,3,8-Triazaspiro[4.5]decan-4-one, 3-methyl-1-phenyl-8-[3-[2-(2-thienyl)-1,3-dioxolan-2-yl]propyl]-, (2E)-2-butenedioate (1:1)
CAS No: 102504-98-3 Catalog No: AG0007MA MDL No:
Product Description
Catalog Number:
AG0007MA
Chemical Name:
1,3,8-Triazaspiro[4.5]decan-4-one, 3-methyl-1-phenyl-8-[3-[2-(2-thienyl)-1,3-dioxolan-2-yl]propyl]-, (2E)-2-butenedioate (1:1)
CAS Number:
102504-98-3
Molecular Formula:
C28H35N3O7S
Molecular Weight:
557.6584
IUPAC Name:
but-2-enedioic acid;3-methyl-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/C24H31N3O3S.C4H4O4/c1-25-19-27(20-7-3-2-4-8-20)23(22(25)28)11-14-26(15-12-23)13-6-10-24(29-16-17-30-24)21-9-5-18-31-21;5-3(6)1-2-4(7)8/h2-5,7-9,18H,6,10-17,19H2,1H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
ZHYGZHJQHJDEGT-UHFFFAOYSA-N
SMILES:
CN1CN(C2(C1=O)CCN(CC2)CCCC1(OCCO1)c1cccs1)c1ccccc1.OC(=O)/C=C/C(=O)O
Properties
Complexity:
747
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
557.22g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
557.662g/mol
Monoisotopic Mass:
557.22g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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