CAS 172616-80-7 New Indocyanine Green - Materials / Alfa Chemistry

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New Indocyanine Green

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Catalog Number

ACM172616807-2

Product Name

New Indocyanine Green

Structure

CAS

172616-80-7

Category

Other Materials

IUPAC Name

sodium;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

Molecular Weight

849.5g/mol

Molecular Formula

C46H50ClN2NaO6S2

Canonical SMILES

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C=CC4=C(C(=CC=C5C(C6=C(N5CCCCS(=O)(=O)[O-])C=CC7=CC=CC=C76)(C)C)CCC4)Cl)C.[Na+]

InChI

InChI=1S/C46H51ClN2O6S2.Na/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);/q;+1/p-1

InChI Key

RANIQVAJHXBIAY-UHFFFAOYSA-M

Complexity

1710

Covalently-Bonded Unit Count

Exact Mass

848.269652g/mol

Formal Charge

Heavy Atom Count

Monoisotopic Mass

848.269652g/mol

Rotatable Bond Count