NIR-797-isothiocyate

Catalog Number

ACM152111916-2

CAS

152111-91-6

Structure

Synonyms

NIR-797-ITC,1,1'-Bis(4-sulfobutyl)-11-(4-isothiocyatophenylthio)-3,3,3',3'-tetramethyl-10,12-trimethyleneindotricarbo cyanine monosodium salt

IUPAC Name

Sodium;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 Weight

880.14

Molecular Formula

C45H50N3O6S4

Canonical 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

InChI Key

URQBXUCJHTXMKS-UHFFFAOYSA-M

Purity

90%+

Appearance

Blue-green powder

Storage

Stored at -20 °C

Emission Maximum

817 nm

Excitation Maximum

795 nm

• Catalog Number: ACM152111916-2
• CAS: 152111-91-6
• Synonyms: NIR-797-ITC,1,1'-Bis(4-sulfobutyl)-11-(4-isothiocyatophenylthio)-3,3,3',3'-tetramethyl-10,12-trimethyleneindotricarbo cyanine monosodium salt
• IUPAC Name: Sodium;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 Weight: 880.14
• Molecular Formula: C45H50N3O6S4
• Canonical 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
• InChI Key: URQBXUCJHTXMKS-UHFFFAOYSA-M
• Purity: 90%+
• Appearance: Blue-green powder
• Storage: Stored at -20 °C
• Emission Maximum: 817 nm
• Excitation Maximum: 795 nm