1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[5-(1-ethyl-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indol-1-ium chloride

• ChemBase ID: 155884
• Molecular Formular: C37H44ClN3O4
• Molecular Mass: 630.21596
• Monoisotopic Mass: 629.30203458
• SMILES: CCN1c2ccccc2C(/C/1=C/C=C/C=C/C1=[N+](c2ccccc2C1(C)C)CCCCCC(=O)ON1C(=O)CCC1=O)(C)C.[Cl-]
• Canonical SMILES: CCN1c2ccccc2C(/C/1=C/C=C/C=C/C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2c(C1(C)C)cccc2)(C)C.[Cl-]
• InChI: InChI=1S/C37H44N3O4.ClH/c1-6-38-29-19-14-12-17-27(29)36(2,3)31(38)21-9-7-10-22-32-37(4,5)28-18-13-15-20-30(28)39(32)26-16-8-11-23-35(43)44-40-33(41)24-25-34(40)42;/h7,9-10,12-15,17-22H,6,8,11,16,23-26H2,1-5H3;1H/q+1;/p-1
• InChIKey: QNVXMFIPFKQFIP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[5-(1-ethyl-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indol-1-ium chloride
• IUPAC Traditional name: 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethylindol-1-ium chloride
• Synonyms: 1-Ethyl-1-[5-(N-succinimidyloxycarbonyl)pentyl]-3,3,3,3-tetramethyl-indodicarbocyanine chloride; NIR-641 NHS ester; NIR-641 N-succinimidyl ester

Database IDs

• CAS Number: 190714-26-2
• MDL Number: MFCD03100571
• PubChem SID: 162250022; 24889997
• PubChem CID: 16218794

CALCULATED PROPERTIES

• Acid pKa: 17.709124
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.176085
• LogD (pH = 7.4): 4.1763453
• Log P: 4.1763487
• Molar Refractivity: 189.5583 cm^3
• Polarizability: 67.20603 Å^3
• Polar Surface Area: 69.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥80% (HPLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C37H44ClN3O4

DETAILS

Sigma Aldrich - 94457

Application
Fluorescent labeling agent