N,N-dimethyl-4-{1,7,7-tris[4-(dimethylamino)phenyl]hepta-2,4,6-trien-1-ylidene}cyclohexa-2,5-dien-1-iminium perchlorate

• ChemBase ID: 150794
• Molecular Formular: C39H45ClN4O4
• Molecular Mass: 669.252
• Monoisotopic Mass: 668.31293362
• SMILES: CN(C)c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/C=C/C=C/C=C(/c1ccc(cc1)N(C)C)\c1ccc(cc1)N(C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.C[N+](=C1C=C/C(=C(/c2ccc(cc2)N(C)C)\C=C\C=C\C=C(\c2ccc(cc2)N(C)C)/c2ccc(cc2)N(C)C)/C=C1)C
• InChI: InChI=1S/C39H45N4.ClHO4/c1-40(2)34-22-14-30(15-23-34)38(31-16-24-35(25-17-31)41(3)4)12-10-9-11-13-39(32-18-26-36(27-19-32)42(5)6)33-20-28-37(29-21-33)43(7)8;2-1(3,4)5/h9-29H,1-8H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: WEIPOKGKSDINKW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{1,7,7-tris[4-(dimethylamino)phenyl]hepta-2,4,6-trien-1-ylidene}cyclohexa-2,5-dien-1-iminium perchlorate
• IUPAC Traditional name: N,N-dimethyl-4-{1,7,7-tris[4-(dimethylamino)phenyl]hepta-2,4,6-trien-1-ylidene}cyclohexa-2,5-dien-1-iminium perchlorate
• Synonyms: Dimethyl{4-[1,7,7-tris(4-dimethylaminophenyl)-2,4,6-heptatrienylidene]-2,5-cyclohexadien-1-ylidene}ammonium perchlorate; IR-895; 二甲基{4-[1,7,7-三(4-二甲基氨基苯基)-2,4,6-三庚烯基]-2,5-环己二烯-1-亚基}高氯酸铵

Database IDs

• CAS Number: 34411-77-3
• MDL Number: MFCD00197997
• PubChem SID: 162244954; 24864449
• PubChem CID: 16212511

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4516177
• LogD (pH = 7.4): 4.5991063
• Log P: 4.6011004
• Molar Refractivity: 215.7653 cm^3
• Polarizability: 70.77796 Å^3
• Polar Surface Area: 12.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 220 °C (dec.)(lit.)
• Absorption Wavelength: λmax 895 nm

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C39H45ClN4O4

DETAILS

Sigma Aldrich - 392375

Features and Benefits
Near IR dye.1
Packaging
1 g in glass bottle