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4-{6-[4-(diethylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylazaniumyl)propyl]pyridin-1-ium dibromide
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ChemBase ID:
158609
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Molecular Formular:
C30H45Br2N3
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Molecular Mass:
607.5064
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Monoisotopic Mass:
605.19802246
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SMILES and InChIs
SMILES:
CCN(CC)c1ccc(cc1)/C=C/C=C/C=C/c1cc[n+](cc1)CCC[N+](CC)(CC)CC.[Br-].[Br-]
Canonical SMILES:
CCN(c1ccc(cc1)/C=C/C=C/C=C/c1cc[n+](cc1)CCC[N+](CC)(CC)CC)CC.[Br-].[Br-]
InChI:
InChI=1S/C30H45N3.2BrH/c1-6-32(7-2)30-20-18-28(19-21-30)16-13-11-12-14-17-29-22-25-31(26-23-29)24-15-27-33(8-3,9-4)10-5;;/h11-14,16-23,25-26H,6-10,15,24,27H2,1-5H3;2*1H/q+2;;/p-2
InChIKey:
AFVSZGYRRUMOFH-UHFFFAOYSA-L
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Cite this record
CBID:158609 http://www.chembase.cn/molecule-158609.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{6-[4-(diethylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylazaniumyl)propyl]pyridin-1-ium dibromide
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IUPAC Traditional name
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4-{6-[4-(diethylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylammonio)propyl]pyridin-1-ium dibromide
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Synonyms
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N-(3-Triethylammoniopropyl)-4-(6-(4-(diethylamino)phenyl) hexatrienyl)pyridinium dibromide
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Pyridinium, 4-[6-[4-(diethylamino)phenyl]- 1,3,5-hexatrienyl]-1-[3-(triethylammonio) propyl]-, dibromide
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SynaptoRed™ C2
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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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1
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H Donor
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0
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LogD (pH = 5.5)
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-2.3731315
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LogD (pH = 7.4)
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-1.9930006
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Log P
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-1.9851713
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Molar Refractivity
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163.1182 cm3
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Polarizability
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56.346252 Å3
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Polar Surface Area
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7.12 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
S6689
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Biochem/physiol Actions Fluorescent dye suitable for monitoring synaptic activity at neuromuscular junctions. Legal Information SynaptoRed is a trademark of Biotium, Inc. |
PATENTS
PATENTS
PubChem Patent
Google Patent