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

• ChemBase ID: 158591
• Molecular Formular: C29H33ClN2O4
• Molecular Mass: 509.03632
• Monoisotopic Mass: 508.21288523
• SMILES: CC1(c2ccccc2[N+](=C1/C=C/C=C/C=C/C=C\1/C(c2ccccc2N1C)(C)C)C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CN1c2ccccc2C(/C/1=C/C=C/C=C/C=C/C1=[N+](C)c2c(C1(C)C)cccc2)(C)C
• InChI: InChI=1S/C29H33N2.ClHO4/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6;2-1(3,4)5/h7-21H,1-6H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: NHQOULZCPKJYMM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethyl-2-[7-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3H-indol-1-ium perchlorate
• IUPAC Traditional name: 1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-1-yl]indol-1-ium perchlorate
• Synonyms: 1,1′,3,3,3′,3′-Hexamethylindotricarbocyanine perchlorate; 1,1′,3,3,3′,3′-六甲基吲哚三羰花青高氯酸盐

Database IDs

• CAS Number: 16595-48-5
• EC Number: 240-652-5
• MDL Number: MFCD00067693
• PubChem SID: 24865220; 162252727
• PubChem CID: 6506137

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0842566
• LogD (pH = 7.4): 4.084375
• Log P: 4.0843763
• Molar Refractivity: 149.8335 cm^3
• Polarizability: 51.056774 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 235 °C (dec.)(lit.)
• Absorption Wavelength: λmax 740 nm

Safety Information

• European Hazard Symbols: Oxidising (O); Irritant (Xi)
• UN Number: 1479
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 8-36/37/38
• Safety Statements: 17-26-36
• GHS Pictograms: GHS03; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H315-H319-H335
• GHS Precautionary statements: P220-P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1479 5.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C29H33ClN2O4