2-(3-{4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene}prop-1-en-1-yl)-1-(5-carboxypentyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

• ChemBase ID: 157925
• Molecular Formular: C38H46N2O6S
• Molecular Mass: 658.84664
• Monoisotopic Mass: 658.3076582
• SMILES: CC1(c2cc(ccc2[N+](=C1/C=C/C=C\1/C=C(Oc2c1cc1c3c2CCCN3CCC1)C(C)(C)C)CCCCCC(=O)O)S(=O)(=O)[O-])C
• Canonical SMILES: OC(=O)CCCCC[N+]1=C(/C=C/C=C\2/C=C(Oc3c2cc2CCCN4c2c3CCC4)C(C)(C)C)C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C38H46N2O6S/c1-37(2,3)33-23-25(29-22-26-13-10-19-39-20-11-14-28(35(26)39)36(29)46-33)12-9-15-32-38(4,5)30-24-27(47(43,44)45)17-18-31(30)40(32)21-8-6-7-16-34(41)42/h9,12,15,17-18,22-24H,6-8,10-11,13-14,16,19-21H2,1-5H3,(H-,41,42,43,44,45)
• InChIKey: XWNKYHHWGYBOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene}prop-1-en-1-yl)-1-(5-carboxypentyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: 2-(3-{4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene}prop-1-en-1-yl)-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: Fluorescent red 630; 荧光红 HFG

Database IDs

• CAS Number: 375395-99-6
• PubChem SID: 24879724; 162252061
• PubChem CID: 6017656

CALCULATED PROPERTIES

• Acid pKa: -1.8692503
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.1159124
• LogD (pH = 7.4): 3.5233872
• Log P: 4.253461
• Molar Refractivity: 200.3231 cm^3
• Polarizability: 71.8541 Å^3
• Polar Surface Area: 109.98 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 620 nm; λem 650 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85% (HPLC)
• Empirical Formula (Hill Notation): C36H46N2O6S

DETAILS

Sigma Aldrich - 55817

Other Notes
Stable near-IR fluorescent marker dye