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6-(diethylamino)-N,N-diethyl-9-{2-[(octadecyloxy)carbonyl]phenyl}-3H-xanthen-3-iminium perchlorate
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ChemBase ID:
155971
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Molecular Formular:
C46H67ClN2O7
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Molecular Mass:
795.48638
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Monoisotopic Mass:
794.46368017
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SMILES and InChIs
SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1c1c2ccc(cc2oc2cc(=[N+](CC)CC)ccc12)N(CC)CC.[O-][Cl](=O)(=O)=O
Canonical SMILES:
[O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1c1c2ccc(=[N+](CC)CC)cc2oc2c1ccc(c2)N(CC)CC
InChI:
InChI=1S/C46H67N2O3.ClHO4/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-34-50-46(49)40-29-26-25-28-39(40)45-41-32-30-37(47(7-2)8-3)35-43(41)51-44-36-38(31-33-42(44)45)48(9-4)10-5;2-1(3,4)5/h25-26,28-33,35-36H,6-24,27,34H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKey:
WPBUPFBTCDYKNM-UHFFFAOYSA-M
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Cite this record
CBID:155971 http://www.chembase.cn/molecule-155971.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(diethylamino)-N,N-diethyl-9-{2-[(octadecyloxy)carbonyl]phenyl}-3H-xanthen-3-iminium perchlorate
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IUPAC Traditional name
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6-(diethylamino)-N,N-diethyl-9-{2-[(octadecyloxy)carbonyl]phenyl}xanthen-3-iminium perchlorate
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Synonyms
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Rhodamine B octadecyl ester perchlorate
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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9.443042
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LogD (pH = 7.4)
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9.465173
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Log P
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9.465463
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Molar Refractivity
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240.9768 cm3
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Polarizability
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84.06844 Å3
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Polar Surface Area
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41.78 Å2
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Rotatable Bonds
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24
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
83685
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Other Notes Lipophilic energy transfer acceptor from lipophilic fluoresceins in fluorescence energy transfer assays for cell fusion1; Probe for measuring potassium in fiber-optic sensors2 |
PATENTS
PATENTS
PubChem Patent
Google Patent