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CY5

CAT: 0127-BUP04032-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04032-06Size:100 mg
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CAS Number
146368-11-8
Synonyms
Sulfo-Cyanine5
Purity
=95%
Smiles
O=C(O)CCCCCN1C2=CC=C(C=C2C(C1=CC=CC=CC3=[N+](C=4C=CC(=CC4C3(C)C)S(=O)(=O)[O-])CC)(C)C)S(=O)(=O)O

Chemical Information

3H-Indolium, 2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt
CAS Number146368-11-8
PubChem CID17758493
IUPAC Name(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
Molecular FormulaC33H40N2O8S2
Molecular Weight656.8
XLogP4.6
Topological Polar Surface Area172
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count45
Formal Charge0
Complexity1430
SMILES
CCN\1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(/C1=C\C=C\C=C\C3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)O)(C)C
InChI
InChI=1S/C33H40N2O8S2/c1-6-34-27-18-16-23(44(38,39)40)21-25(27)32(2,3)29(34)13-9-7-10-14-30-33(4,5)26-22-24(45(41,42)43)17-19-28(26)35(30)20-12-8-11-15-31(36)37/h7,9-10,13-14,16-19,21-22H,6,8,11-12,15,20H2,1-5H3,(H2-,36,37,38,39,40,41,42,43)
InChIKey
HPICMEGAGMPYID-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3H-Indolium, 2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt
CAS: 146368-11-8
CID: 17758493
Formula: C33H40N2O8S2
MW: 656.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight656.8
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass656.22260859
Monoisotopic Mass656.22260859
Topological Polar Surface Area172 Ų
Heavy Atom Count45
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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