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Rhodamine 101 (inner salt)

CAT: 0127-OR1037371Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
116450-56-7
MDL Number
MFCD07809431
Purity
98%
Smiles
[O-]C(C1=C(C=CC=C1)C2=C(C=C3C4=C5CCCN4CCC3)C5=[O+]C6=C(CCCN7CCC8)C7=C8C=C26)=O

Chemical Information

Rhodamine 101
CAS Number116450-56-7
PubChem CID14844402
IUPAC Name2-(3-oxa-23-aza-9-azoniaheptacyclo[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-16-yl)benzoic acid chloride
Molecular FormulaC32H31ClN2O3
Molecular Weight527.0
Topological Polar Surface Area52.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count38
Formal Charge0
Complexity1080
SMILES
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=CC=CC=C8C(=O)O)CCC7.[Cl-]
InChI
InChI=1S/C32H30N2O3.ClH/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;1H
InChIKey
ANORACDFPHMJSX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rhodamine 101
CAS: 116450-56-7
CID: 14844402
Formula: C32H31ClN2O3
MW: 527.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass526.2023205
Monoisotopic Mass526.2023205
Topological Polar Surface Area52.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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