1,3,3-trimethyl-2-(7-{1,3,3-trimethyl-1H,2H,3H-benzo[g]indol-2-ylidene}hepta-1,3,5-trien-1-yl)-3H-benzo[g]indol-1-ium perchlorate

• ChemBase ID: 140044
• Molecular Formular: C37H37ClN2O4
• Molecular Mass: 609.15368
• Monoisotopic Mass: 608.24418535
• SMILES: CC1(c2ccc3ccccc3c2[N+](=C1/C=C/C=C/C=C/C=C\1/C(c2ccc3ccccc3c2N1C)(C)C)C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CN1c2c3ccccc3ccc2C(/C/1=C/C=C/C=C/C=C/C1=[N+](C)c2c(C1(C)C)ccc1c2cccc1)(C)C
• InChI: InChI=1S/C37H37N2.ClHO4/c1-36(2)30-24-22-26-16-12-14-18-28(26)34(30)38(5)32(36)20-10-8-7-9-11-21-33-37(3,4)31-25-23-27-17-13-15-19-29(27)35(31)39(33)6;2-1(3,4)5/h7-25H,1-6H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: RPNNJVODIWTCJW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethyl-2-(7-{1,3,3-trimethyl-1H,2H,3H-benzo[g]indol-2-ylidene}hepta-1,3,5-trien-1-yl)-3H-benzo[g]indol-1-ium perchlorate
• IUPAC Traditional name: 1,3,3-trimethyl-2-(7-{1,3,3-trimethylbenzo[g]indol-2-ylidene}hepta-1,3,5-trien-1-yl)benzo[g]indol-1-ium perchlorate
• Synonyms: 1,1′,3,3,3′,3′-4,4′,5,5′-di-benzo-2,2′-indotricarbocyanine perchlorate; HDITC perchlorate; IR-780 perchlorate

Database IDs

• CAS Number: 23178-67-8
• EC Number: 245-474-1
• MDL Number: MFCD00191908
• PubChem SID: 162234289; 24880857
• PubChem CID: 71310371

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.063128
• LogD (pH = 7.4): 6.0633273
• Log P: 6.06333
• Molar Refractivity: 182.7339 cm^3
• Polarizability: 66.3134 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Melting Point: 190.6 °C (dec.)(lit.)
• Absorption Wavelength: λmax 781 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38-43
• Safety Statements: 24/25-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Compostion: Dye content, 99%
• Empirical Formula (Hill Notation): C37H37ClN2O4

DETAILS

Sigma Aldrich - 576409

Application
Water soluble, laser and near-IR dye
Packaging
500 mg in glass bottle