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NIR-797-isothiocyanate

CAT: 0862-GW0618-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0862-GW0618-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
152111-91-6
Storage Conditions
-20°C
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Chemical Information

NIR-797 isothiocyanate
CAS Number152111-91-6
PubChem CID16220153
IUPAC Namesodium 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-isothiocyanatophenyl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
Molecular FormulaC45H50N3NaO6S4
Molecular Weight880.2
Topological Polar Surface Area207
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count14
Heavy Atom Count59
Formal Charge0
Complexity1770
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=CC=CC=C5N4CCCCS(=O)(=O)[O-])(C)C)/CCC3)SC6=CC=C(C=C6)N=C=S)CCCCS(=O)(=O)[O-])C.[Na+]
InChI
InChI=1S/C45H51N3O6S4.Na/c1-44(2)37-16-5-7-18-39(37)47(28-9-11-30-57(49,50)51)41(44)26-20-33-14-13-15-34(43(33)56-36-24-22-35(23-25-36)46-32-55)21-27-42-45(3,4)38-17-6-8-19-40(38)48(42)29-10-12-31-58(52,53)54;/h5-8,16-27H,9-15,28-31H2,1-4H3,(H-,49,50,51,52,53,54);/q;+1/p-1
InChIKey
URQBXUCJHTXMKS-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of NIR-797 isothiocyanate
CAS: 152111-91-6
CID: 16220153
Formula: C45H50N3NaO6S4
MW: 880.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight880.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count14
Exact Mass879.24801530
Monoisotopic Mass879.24801530
Topological Polar Surface Area207 Ų
Heavy Atom Count59
Formal Charge0
Complexity1770
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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