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RHOD 2/AM

CAT: 0024-sc-202790Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-202790Size:1 mg
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CAS Number
129787-64-0

Chemical Information

Rhod2/AM
CAS Number129787-64-0
PubChem CID131842128
IUPAC Name[9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
Molecular FormulaC51H57BrN4O19
Molecular Weight1109.9
Topological Polar Surface Area251
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count23
Rotatable Bond Count33
Heavy Atom Count75
Formal Charge0
Complexity2020
SMILES
CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C1=C(C=C(C=C1)C2=C3C=CC(=[N+](C)C)C=C3OC4=C2C=CC(=C4)N(C)C)OCCOC5=CC=CC=C5N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C.[Br-]
InChI
InChI=1S/C51H57N4O19.BrH/c1-32(56)66-28-70-47(60)24-54(25-48(61)71-29-67-33(2)57)41-11-9-10-12-43(41)64-19-20-65-46-21-36(13-18-42(46)55(26-49(62)72-30-68-34(3)58)27-50(63)73-31-69-35(4)59)51-39-16-14-37(52(5)6)22-44(39)74-45-23-38(53(7)8)15-17-40(45)51;/h9-18,21-23H,19-20,24-31H2,1-8H3;1H/q+1;/p-1
InChIKey
AUBOYHPXSKFYOA-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Rhod2/AM
CAS: 129787-64-0
CID: 131842128
Formula: C51H57BrN4O19
MW: 1109.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1109.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count23
Rotatable Bond Count33
Exact Mass1108.28004
Monoisotopic Mass1108.28004
Topological Polar Surface Area251 Ų
Heavy Atom Count75
Formal Charge0
Complexity2020
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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