CAS 96315-11-6|Tetramethyl 5-formyl-5'-methylbis-(2-aminophenoxy-methylene)-N,N,N',N'-tetraacetate|methyl 2-{[2-(2-{2-[bis(2-methoxy-2-oxoethyl)amino]-5-formylphenoxy}ethoxy)-4-methylphenyl](2-metho...

General Information

Structure

Molecular Formula

C₂₈H₃₄N₂O₁₁

Molecular Mass

574.57636

Exact Mass

574.21625992

Charge

InChI

InChI=1S/C28H34N2O11/c1-19-6-8-21(29(14-25(32)36-2)15-26(33)37-3)23(12-19)40-10-11-41-24-13-20(18-31)7-9-22(24)30(16-27(34)38-4)17-28(35)39-5/h6-9,12-13,18H,10-11,14-17H2,1-5H3

InChIKey

GKTVRWOCZLYLJV-UHFFFAOYSA-N

Canonic Smiles

COC(=O)CN(c1ccc(cc1OCCOc1cc(C=O)ccc1N(CC(=O)OC)CC(=O)OC)C)CC(=O)OC

Isomeric Smiles

N(c1c(cc(cc1)C)OCCOc1c(ccc(c1)C=O)N(CC(=O)OC)CC(=O)OC)(CC(=O)OC)CC(=O)OC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.397145

LogD (pH = 7.4)

2.397145

Log P

2.397145

Molar Refractivity

146.9706

Polarizability

56.236156

Polar Surface Area

147.21

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

methyl 2-{[2-(2-{2-[bis(2-methoxy-2-oxoethyl)amino]-5-formylphenoxy}ethoxy)-4-methylphenyl](2-methoxy-2-oxoethyl)amino}acetate methyl 2-{[2-(2-{2-[bis(2-methoxy-2-oxoethyl)amino]-5-methylphenoxy}ethoxy)-4-formylphenyl](2-methoxy-2-oxoethyl)amino}acetate

Synonyms

Tetramethyl 5-formyl-5'-methylbis-(2-aminophenoxy-methylene)-N,N,N',N'-tetraacetateBAPTA-TMFMN-[2-[2-[2-[Bis(2-methoxy-2-oxoethyl)amino]-5-formylphenoxy]ethoxy]-4-methylphenyl]-N-(2-methoxy-2-oxoethyl)-glycine Methyl EsterBAPTA-TMFMTetramethyl 5-Formyl-5'-Methyl Bis-(2-Aminophenoxymethylene)-N,N,N',N'-Tetraacetate

IUPAC Traditional name

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

Registration numbers