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Teneligliptin hydrobromide 10mg

CAT: 0628-A15258-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A15258-10Size:10 mg
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CAS Number
906093-29-6

Chemical Information

teneligliptin hydrobromide anhydrous
CAS Number906093-29-6
PubChem CID11996485
IUPAC Namebis([(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone);pentahydrobromide
Molecular FormulaC44H65Br5N12O2S2
Molecular Weight1257.7
Topological Polar Surface Area164
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count65
Formal Charge0
Complexity594
SMILES
CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCSC4)C5=CC=CC=C5.CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCSC4)C5=CC=CC=C5.Br.Br.Br.Br.Br
InChI
InChI=1S/2C22H30N6OS.5BrH/c2*1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27;;;;;/h2*2-6,13,19-20,23H,7-12,14-16H2,1H3;5*1H/t2*19-,20-;;;;;/m00...../s1
InChIKey
LUXIOMHUGCXFIU-MAYGPZJUSA-N
Chemical Structure
2D Structure
2D structure of teneligliptin hydrobromide anhydrous
CAS: 906093-29-6
CID: 11996485
Formula: C44H65Br5N12O2S2
MW: 1257.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1257.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass1256.06708
Monoisotopic Mass1252.07117
Topological Polar Surface Area164 Ų
Heavy Atom Count65
Formal Charge0
Complexity594
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count7
Compound Is CanonicalizedYes

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