16-[4-({2-[(2-methylprop-2-enoyl)oxy]ethyl}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: 178316
• Molecular Formular: C37H39N3O8S2
• Molecular Mass: 717.85086
• Monoisotopic Mass: 717.21785722
• SMILES: C1N2c3c(CC1)c1c(cc3CCC2)C(=c2c(O1)c1c3=[N+](CCC1)CCCc3c2)c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)NCCOC(=O)C(=C)C
• Canonical SMILES: O=C(C(=C)C)OCCNS(=O)(=O)c1ccc(c(c1)S(=O)(=O)[O-])C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3c1c2CCC3)CCC4
• InChI: InChI=1S/C37H39N3O8S2/c1-22(2)37(41)47-18-13-38-49(42,43)25-11-12-26(31(21-25)50(44,45)46)32-29-19-23-7-3-14-39-16-5-9-27(33(23)39)35(29)48-36-28-10-6-17-40-15-4-8-24(34(28)40)20-30(32)36/h11-12,19-21,38H,1,3-10,13-18H2,2H3
• InChIKey: GGIHEKLPCWRVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-[4-({2-[(2-methylprop-2-enoyl)oxy]ethyl}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-[(2-methylprop-2-enoyl)oxy]ethyl}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®-methacrylate; 2,3,6,7,12,13,16,17-Octahydro-9-[4-[[[2-[(2-methyl-1-oxo-2-propenyl)oxy]ethyl]amino]sulfonyl]-2-sulfophenyl]-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium Inner Salt

Database IDs

• CAS Number: 386229-75-0
• PubChem SID: 164234226
• PubChem CID: 71752431

CALCULATED PROPERTIES

• Acid pKa: -1.9585376
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.3143568
• LogD (pH = 7.4): 3.3185587
• Log P: 0.84968686
• Molar Refractivity: 212.9477 cm^3
• Polarizability: 73.93288 Å^3
• Polar Surface Area: 145.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false