sodium 2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium

• ChemBase ID: 127822
• Molecular Formular: C43H47N2NaO6S2
• Molecular Mass: 774.96285
• Monoisotopic Mass: 774.27732352
• SMILES: [Na+].[O-]S(=O)(=O)CCCC[N+]1=C(C(c2c1ccc1c2cccc1)(C)C)/C=C/C=C/C=C/C=C\1/N(c2ccc3ccccc3c2C1(C)C)CCCCS(=O)(=O)[O-]
• Canonical SMILES: CC1(C)c2c3ccccc3ccc2[N+](=C1/C=C/C=C/C=C/C=C\1/N(CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2)CCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1
• InChIKey: MOFVSTNWEDAEEK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium; sodium 2-[(1E,3E,5E)-7-[(2E)-1,1-dimethyl-3-(4-sulfonatobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]hepta-1,3,5-trien-1-yl]-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium
• IUPAC Traditional name: sodium 2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium; sodium 2-[(1E,3E,5E)-7-[(2E)-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trien-1-yl]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium
• Synonyms: 2-[7-[1,3-Dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benz[e]indol-2-ylidene]-1,3,5-heptatrien-1-yl]-1,1-dimethyl-3-(4-sulfobutyl)-1H-benz[e]indolium Inner Salt Sodium Salt; 4,5-Benzoindotricarbocyanine; Cardio Green; ICG; IR 125; Indocyanin Green; NK 2611; NK 2612; Opthagreen; SO 270; Ujoviridin; Wofaverdin; Indocyanine Green (~90%); Cardiogreen; Foxgreen; Cardio-Green; Fox Green; IC Green; Indocyanine green; Cardiogreen; 吲哚菁绿; 福氏绿; 靛氰绿; 心脏绿

Database IDs

• CAS Number: 3599-32-4
• EC Number: 222-751-5
• MDL Number: MFCD00013078
• Beilstein Number: 4115884
• PubChem SID: 24895979; 162222140
• PubChem CID: 11967809; 5282412
• CHEBI ID: 31696
• CHEMBL: 1646
• Chemspider ID: 18108
• Unique Ingredient Identifier: IX6J1063HV
• Wikipedia Title: Indocyanine_green

CALCULATED PROPERTIES

• Acid pKa: -0.93569994
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.9184217
• LogD (pH = 7.4): 4.9059205
• Log P: 6.053551
• Molar Refractivity: 228.8831 cm^3
• Polarizability: 85.99947 Å^3
• Polar Surface Area: 120.65 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Dark Green Solid
• Melting Point: 205-208°C

Safety Information

• Storage Condition: Amber Vial, Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26-36; S26 S36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Xi
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, ~90%

DETAILS

Sigma Aldrich - I2633

Frequently Asked Questions
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包装
25, 50, 100 mg in glass bottle
Application
Cardiogreen is a negatively charged polymethine dye that forms noncovalent fluorescent complexes with proteins. This "pseudofluorogenic" property has been utilized for protein determination by capillary electrophoresis with diode laser-induced fluorescence detection.1 Cardiogreen has been used to resolve several labeled proteins including: human serum albumin, ribonuclease A, transferrin, and cytochrome c.

Toronto Research Chemicals - I697000

A tricarbocyanine type of dye with infrared absorbing properties. Diagnostic aid (blood volume determination, cardiac output, hepatic function).

REFERENCES

• Papageorgiou, P., et al.: Br. J. Dermatol., 142, 973 (2000)
• Dreno, B., et al.: Dermatology, 203, 135 (2000)
• Gollnick, H., et al.: Drugs, 63, 1579 (2000)
• Seaton, E., et al.: Lancet, 362, 1347 (2000)