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153119-20-1 | Cyclobutenediylium,1,3-dihydroxy-2,4-bis[4-phenyl-2-(1-pyrrolidinyl)-5-thiazolyl]-, bis(innersalt) (9CI)
CAS No: 153119-20-1 Catalog No: AG007YA9 MDL No:
Product Description
Catalog Number:
AG007YA9
Chemical Name:
Cyclobutenediylium,1,3-dihydroxy-2,4-bis[4-phenyl-2-(1-pyrrolidinyl)-5-thiazolyl]-, bis(innersalt) (9CI)
CAS Number:
153119-20-1
Molecular Formula:
C30H26N4O2S2
Molecular Weight:
538.6830
IUPAC Name:
(4E)-3-oxo-4-(4-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazol-5-ylidene)-2-(4-phenyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclobuten-1-olate
InChI:
InChI=1S/C30H26N4O2S2/c35-25-21(27-23(19-11-3-1-4-12-19)31-29(37-27)33-15-7-8-16-33)26(36)22(25)28-24(20-13-5-2-6-14-20)32-30(38-28)34-17-9-10-18-34/h1-6,11-14H,7-10,15-18H2
InChI Key:
NDECSBQDUWIARG-UHFFFAOYSA-N
SMILES:
[O-]C1=C(c2sc(nc2c2ccccc2)N2CCCC2)C(=O)[C+]1c1sc(nc1c1ccccc1)N1CCCC1
Properties
Complexity:
984
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
538.15g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
538.684g/mol
Monoisotopic Mass:
538.15g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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