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Thymolphthalein complexone

CAT: 0926-FT52633-01Size: 5 gDry Ice: NoHazardous: No
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CAS Number
1913-93-5
Synonyms
3',3''-Bis[N, N-di (carboxymethyl) aminomethyl]thymolphthalein; Thymolphthalexone
MDL Number
MFCD00001619
Smiles
CC1=C (C=C (C (=C1CN (CC (=O) O) CC (=O) O) O) C (C) C) C2 (C3=CC=CC=C3C (=O) O2) C4=C (C (=C (C (=C4) C (C) C) O) CN (CC (=O) O) CC (=O) O) C
Molecular Formula
C38H44N2O12
Molecular Weight
720.76 g/mol
Controlled
No

Chemical Information

Thymolphthalexon
CAS Number1913-93-5
PubChem CID112918
IUPAC Name2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid
Molecular FormulaC38H44N2O12
Molecular Weight720.8
XLogP0.3
Topological Polar Surface Area222
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Heavy Atom Count52
Formal Charge0
Complexity1200
SMILES
CC1=C(C=C(C(=C1CN(CC(=O)O)CC(=O)O)O)C(C)C)C2(C3=CC=CC=C3C(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)O)CC(=O)O)C
InChI
InChI=1S/C38H44N2O12/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKey
AGXCADFSYJNMEG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thymolphthalexon
CAS: 1913-93-5
CID: 112918
Formula: C38H44N2O12
MW: 720.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight720.8
XLogP30.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Exact Mass720.28942484
Monoisotopic Mass720.28942484
Topological Polar Surface Area222 Ų
Heavy Atom Count52
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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