Methylxylenol Blue

CAT: 0127-OR1079823Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1079823Size:1 g

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CAS Number

29412-85-9

MDL Number

MFCD00065250

Purity

>80.0%

Smiles

[Na+].CC1=CC (=C (C) C (CN (CC (O) =O) CC (O) =O) =C1O) C1 (OS (=O) (=O) C2=CC=CC=C12) C1=CC (C) =C (O) C (CN (CC (O) =O) CC ([O-]) =O) =C1C

Chemical Information

Methylxylenol blue

CAS Number	29412-85-9
PubChem CID	90470850
IUPAC Name	sodium;2-[[5-[3-[[bis(carboxymethyl)amino]methyl]-2,2-dioxo-1,2lambda6-benzoxathiol-3-yl]-2-hydroxy-3,6-dimethylphenyl]methyl-(carboxymethyl)amino]acetic acid;hydroxide
Molecular Formula	C25H29N2NaO13S
Molecular Weight	620.6
Topological Polar Surface Area	229
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	13
Heavy Atom Count	42
Formal Charge	0
Complexity	1050

SMILES

CC1=CC(=C(C(=C1O)CN(CC(=O)O)CC(=O)O)C)C2(C3=CC=CC=C3OS2(=O)=O)CN(CC(=O)O)CC(=O)O.[OH-].[Na+]

InChI

InChI=1S/C25H28N2O12S.Na.H2O/c1-14-7-18(15(2)16(24(14)36)8-26(9-20(28)29)10-21(30)31)25(13-27(11-22(32)33)12-23(34)35)17-5-3-4-6-19(17)39-40(25,37)38;;/h3-7,36H,8-13H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35);;1H2/q;+1;/p-1

InChIKey

VYPGOJHOWVUMIQ-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 29412-85-9

CID: 90470850

Formula: C25H29N2NaO13S

MW: 620.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	620.6
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	13
Exact Mass	620.12880444
Monoisotopic Mass	620.12880444
Topological Polar Surface Area	229 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1050
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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