9-cyano-3-(diethylamino)-6-[(6-{4-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}-6-oxohexyl)(ethyl)amino]-10λ4-xanthen-10-ylium chloride

• ChemBase ID: 132591
• Molecular Formular: C36H45ClN6O4
• Molecular Mass: 661.2333
• Monoisotopic Mass: 660.31908163
• SMILES: CCN(CC)c1ccc2c(c1)[o+]c1cc(ccc1c2C#N)N(CC)CCCCCC(=O)N1CCN(CC1)CCN1C(=O)C=CC1=O.[Cl-]
• Canonical SMILES: CCN(c1ccc2c(c1)[o+]c1c(c2C#N)ccc(c1)N(CC)CC)CCCCCC(=O)N1CCN(CC1)CCN1C(=O)C=CC1=O.[Cl-]
• InChI: InChI=1S/C36H45N6O4.ClH/c1-4-39(5-2)27-11-13-29-31(26-37)30-14-12-28(25-33(30)46-32(29)24-27)40(6-3)17-9-7-8-10-34(43)41-21-18-38(19-22-41)20-23-42-35(44)15-16-36(42)45;/h11-16,24-25H,4-10,17-23H2,1-3H3;1H/q+1;/p-1
• InChIKey: SWBDBUAWUNWTAS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-cyano-3-(diethylamino)-6-[(6-{4-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}-6-oxohexyl)(ethyl)amino]-10λ^4-xanthen-10-ylium chloride
• IUPAC Traditional name: 9-cyano-3-(diethylamino)-6-[(6-{4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-yl}-6-oxohexyl)(ethyl)amino]-10λ^4-xanthen-10-ylium chloride
• Synonyms: NIR-2; 9-Cyano-N,N,N′-triethylpyronine-N′-caproic acid N4-(maleimidoethyl)piperazide chloride

Database IDs

• CAS Number: 163032-73-3
• MDL Number: MFCD01310494
• PubChem SID: 162226868
• PubChem CID: 71308581

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.9920852
• LogD (pH = 7.4): 4.9118586
• Log P: 4.9544725
• Molar Refractivity: 184.1244 cm^3
• Polarizability: 70.8175 Å^3
• Polar Surface Area: 104.34 Å^2
• Rotatable Bonds: 14
• 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: 26-36
• 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)

DETAILS

Sigma Aldrich - C6456

Application
Fluorescent protein label.