| CAS Number | 1121756-16-8 |
| Catalog Number | AG0097G6 |
| Chemical Name | 3H-Indolium, 2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1,3,3-trimethyl-5-sulfo-, inner salt |
| IUPAC Name | sodium;1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate |
| InChI | InChI=1S/C32H38N2O8S2.Na/c1-31(2)24-20-22(43(37,38)39)15-17-26(24)33(5)28(31)12-8-6-9-13-29-32(3,4)25-21-23(44(40,41)42)16-18-27(25)34(29)19-11-7-10-14-30(35)36;/h6,8-9,12-13,15-18,20-21H,7,10-11,14,19H2,1-5H3,(H2-,35,36,37,38,39,40,41,42);/q;+1/p-1 |
| InChI Key | WBMXXQYLCXUAFF-UHFFFAOYSA-M |
| MDL Number | MFCD28385493 |
| Molecular Formula | C32H38N2O8S2 |
| Molecular Weight | 642.7827 |
| SMILES | O=S(C1=CC2=C([N+](C)=C(/C=C/C=C/C=C3/N(CCCCCC(O)=O)C4=C(C=C(S(=O)(O)=O)C=C4)C(C)3C)C(C)2C)C=C1)([O-])=O |
| Synonyms | 1121756-16-8,
Sulfo Cy5 Carboxylic acids,
Sulfo - Cy5 carboxylic acid,
diSulfo - Cy5 carboxylic acid,
ACN-041255,
Sulfo Cy5 Carboxylic acids(methyl),
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| Complexity | 1400 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 664.189g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 45 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 664.764g/mol |
| Monoisotopic Mass | 664.189g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 175A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 3 |
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Certificate of Analysis
Lot Number