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Merocyanin 540

CAT: 0862-GW5978-100mgSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0862-GW5978-100mgSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
62796-23-0
Storage Conditions
-20°C
Hazardous Class
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Chemical Information

3(2H)-Benzoxazolepropanesulfonic acid, 2-(4-(1,3-dibutyltetrahydro-4,6-dioxo-2-thioxo-5(2H)-pyrimidinylidene)-2-buten-1-ylidene)-, sodium salt (1:1)

See also: Merocyanine 540 (annotation moved to).

CAS Number62796-23-0
PubChem CID5702743
IUPAC Namesodium 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
Molecular FormulaC26H32N3NaO6S2
Molecular Weight569.7
Topological Polar Surface Area151
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity1020
SMILES
CCCCN1C(=O)C(=C/C=C/C=C\2/N(C3=CC=CC=C3O2)CCCS(=O)(=O)[O-])C(=O)N(C1=S)CCCC.[Na+]
InChI
InChI=1S/C26H33N3O6S2.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34);/q;+1/p-1/b10-7+,23-15-;
InChIKey
OSQUFVVXNRMSHL-LTHRDKTGSA-M
Chemical Structure
2D Structure
2D structure of 3(2H)-Benzoxazolepropanesulfonic acid, 2-(4-(1,3-dibutyltetrahydro-4,6-dioxo-2-thioxo-5(2H)-pyrimidinylidene)-2-buten-1-ylidene)-, sodium salt (1:1)
CAS: 62796-23-0
CID: 5702743
Formula: C26H32N3NaO6S2
MW: 569.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight569.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass569.16302238
Monoisotopic Mass569.16302238
Topological Polar Surface Area151 Ų
Heavy Atom Count38
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
OR1031730Merocyanin 540

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