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CY3

CAT: 0127-BUP01909-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01909-03Size:5 mg
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CAS Number
146368-13-0
Synonyms
Sulfo-Cyanine3
Purity
=98%
Smiles
C(CCCCC(O)=O)N1C=2C(C(C)(C)C1=CC=CC3=[N+](CC)C=4C(C3(C)C)=CC(S(=O)(=O)[O-])=CC4)=CC(S(=O)(=O)O)=CC2

Chemical Information

Sulfo-Cyanine 3 Carboxylic Acid
CAS Number146368-13-0
PubChem CID126969904
IUPAC Name2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
Molecular FormulaC31H38N2O8S2
Molecular Weight630.8
XLogP3.9
Topological Polar Surface Area172
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity1360
SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)O)(C)C
InChI
InChI=1S/C31H38N2O8S2/c1-6-32-25-16-14-21(42(36,37)38)19-23(25)30(2,3)27(32)11-10-12-28-31(4,5)24-20-22(43(39,40)41)15-17-26(24)33(28)18-9-7-8-13-29(34)35/h10-12,14-17,19-20H,6-9,13,18H2,1-5H3,(H2-,34,35,36,37,38,39,40,41)
InChIKey
YDNYBBRGPORVRT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sulfo-Cyanine 3 Carboxylic Acid
CAS: 146368-13-0
CID: 126969904
Formula: C31H38N2O8S2
MW: 630.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight630.8
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass630.20695852
Monoisotopic Mass630.20695852
Topological Polar Surface Area172 Ų
Heavy Atom Count43
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count2
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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