16-{4-[(2-sulfanylethyl)sulfamoyl]-2-sulfonatophenyl}-3-oxa-9λ5,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium

• ChemBase ID: 178314
• Molecular Formular: C33H35N3O6S3
• Molecular Mass: 665.8425
• Monoisotopic Mass: 665.16879886
• SMILES: C1N2c3c(CC1)c1c(cc3CCC2)C(=c2c(O1)c1c3=[N+](CCC1)CCCc3c2)c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)NCCS
• Canonical SMILES: SCCNS(=O)(=O)c1ccc(c(c1)S(=O)(=O)[O-])C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3c1c2CCC3)CCC4
• InChI: InChI=1S/C33H35N3O6S3/c37-44(38,34-11-16-43)22-9-10-23(28(19-22)45(39,40)41)29-26-17-20-5-1-12-35-14-3-7-24(30(20)35)32(26)42-33-25-8-4-15-36-13-2-6-21(31(25)36)18-27(29)33/h9-10,17-19,34H,1-8,11-16H2,(H-,39,40,41,43)
• InChIKey: QBUINQBVLJVORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-{4-[(2-sulfanylethyl)sulfamoyl]-2-sulfonatophenyl}-3-oxa-9λ^5,23-diazaheptacyclo[17.7.1.1^5,^9.0^2,^1^7.0^4,^1^5.0^2^3,^2^7.0^1^3,^2^8]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium
• IUPAC Traditional name: 16-{4-[(2-sulfanylethyl)sulfamoyl]-2-sulfonatophenyl}-3-oxa-9λ^5,23-diazaheptacyclo[17.7.1.1^5,^9.0^2,^1^7.0^4,^1^5.0^2^3,^2^7.0^1^3,^2^8]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium
• Synonyms: Texas Red®-2-Sulfonamidoethyl Mercaptan

Database IDs

• CAS Number: 1258221-19-0
• PubChem SID: 164234224
• PubChem CID: 4185606

CALCULATED PROPERTIES

• Acid pKa: -1.9135305
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5835056
• LogD (pH = 7.4): 2.5868556
• Log P: 0.11879323
• Molar Refractivity: 200.974 cm^3
• Polarizability: 69.0785 Å^3
• Polar Surface Area: 118.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO

Safety Information

• Storage Warning: Moisture, Temperature Sensitive

DETAILS

Toronto Research Chemicals - T320025

Fluorescence: max. Abs. 582nm; max. Em. 600nm; e x 10-3: 108