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

• ChemBase ID: 158585
• Molecular Formular: C37H43ClN4O4
• Molecular Mass: 643.21472
• Monoisotopic Mass: 642.29728356
• SMILES: CN(C)c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/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(\c2ccc(cc2)N(C)C)/c2ccc(cc2)N(C)C)/C=C1)C
• InChI: InChI=1S/C37H43N4.ClHO4/c1-38(2)32-20-12-28(13-21-32)36(29-14-22-33(23-15-29)39(3)4)10-9-11-37(30-16-24-34(25-17-30)40(5)6)31-18-26-35(27-19-31)41(7)8;2-1(3,4)5/h9-27H,1-8H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: QISONRZWQUUPJJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dien-1-ylidene}cyclohexa-2,5-dien-1-iminium perchlorate
• IUPAC Traditional name: N,N-dimethyl-4-{1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dien-1-ylidene}cyclohexa-2,5-dien-1-iminium perchlorate
• Synonyms: Dimethyl{4-[1,5,5-tris(4-dimethylaminophenyl)-2,4-pentadienylidene]-2,5-cyclohexadien-1-ylidene}ammonium perchlorate; IR-800; 二甲基{4-[1,5,5-三(4-二甲基氨基苯基)-2,4-戊二烯基]-2,5-环己二烯-1-亚基}高氯酸铵

Database IDs

• CAS Number: 18122-33-3
• MDL Number: MFCD00197998
• PubChem SID: 24864448; 162252721
• PubChem CID: 14008002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9244325
• LogD (pH = 7.4): 4.071891
• Log P: 4.073885
• Molar Refractivity: 205.4467 cm^3
• Polarizability: 67.314415 Å^3
• Polar Surface Area: 12.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 232 °C (dec.)(lit.)
• Absorption Wavelength: λmax 800 nm

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C37H43ClN4O4

DETAILS

Sigma Aldrich - 392367

Packaging
250 mg in glass bottle