16-(2-carboxylatophenyl)-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: 155962
• Molecular Formular: C32H30N2O3
• Molecular Mass: 490.5922
• Monoisotopic Mass: 490.22564283
• SMILES: c1ccc(c(c1)C1=c2cc3c4=[N+](CCC3)CCCc4c2Oc2c1cc1c3c2CCCN3CCC1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3c1c2CCC3)CCC4
• InChI: InChI=1S/C32H30N2O3/c35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31/h1-2,9-10,17-18H,3-8,11-16H2
• InChIKey: MUSLHCJRTRQOSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-(2-carboxylatophenyl)-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: rhodamine 101
• Synonyms: Rhodamine 101 inner salt

Database IDs

• CAS Number: 116450-56-7
• MDL Number: MFCD00210089
• Beilstein Number: 5680006
• PubChem SID: 162250100; 24888130
• PubChem CID: 2735129

CALCULATED PROPERTIES

• Acid pKa: 3.2908192
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5670164
• LogD (pH = 7.4): 2.5772972
• Log P: 2.3065462
• Molar Refractivity: 180.037 cm^3
• Polarizability: 54.793835 Å^3
• Polar Surface Area: 55.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 560 nm; λem 589 nm in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: for fluorescence
• Empirical Formula (Hill Notation): C32H30N2O3