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63721-83-5 | Xylenol Orange sodium salt
CAS No: 63721-83-5 Catalog No: AG003VC8 MDL No:MFCD00011493
Product Description
Catalog Number:
AG003VC8
Chemical Name:
Xylenol Orange sodium salt
CAS Number:
63721-83-5
Molecular Formula:
C31H31N2NaO13S
Molecular Weight:
694.6382
MDL Number:
MFCD00011493
IUPAC Name:
sodium;2-[(Z)-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-[3-[[bis(carboxymethyl)amino]methyl]-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
InChI:
InChI=1S/C31H32N2O13S.Na/c1-17-7-19(9-21(30(17)42)11-32(13-25(34)35)14-26(36)37)29(23-5-3-4-6-24(23)47(44,45)46)20-8-18(2)31(43)22(10-20)12-33(15-27(38)39)16-28(40)41;/h3-10,42H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,44,45,46);/q;+1/p-1/b29-20-;
InChI Key:
VFKMJZUEFSTCGQ-XVSWSKOJSA-M
SMILES:
OC(=O)CN(CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)\c2cc(C)c(c(c2)CN(CC(=O)O)CC(=O)[O-])O)/C=C(C1=O)C)CC(=O)O.[Na+]
Properties
Complexity:
1420
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
694.144g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
694.64g/mol
Monoisotopic Mass:
694.144g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
259A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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