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3-(3-aminopropyl)-2-[2-(3-{2-[3-(3-aminopropyl)-1,1-dimethyl-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}-2-chlorocyclohex-1-en-1-yl)ethenyl]-1,1-dimethyl-1H-benzo[e]indol-3-ium bromide dihydrobromide
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ChemBase ID:
154263
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Molecular Formular:
C44H52Br3ClN4
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Molecular Mass:
912.07548
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Monoisotopic Mass:
908.14306136
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SMILES and InChIs
SMILES:
CC1(c2c3ccccc3ccc2[N+](=C1/C=C/C1=C(/C(=C\C=C/2\C(c3c4ccccc4ccc3N2CCCN)(C)C)/CCC1)Cl)CCCN)C.Br.Br.[Br-]
Canonical SMILES:
NCCCN1c2ccc3c(c2C(/C/1=C/C=C\1/CCCC(=C1Cl)/C=C/C1=[N+](CCCN)c2c(C1(C)C)c1ccccc1cc2)(C)C)cccc3.Br.Br.[Br-]
InChI:
InChI=1S/C44H50ClN4.3BrH/c1-43(2)38(48(28-10-26-46)36-22-18-30-12-5-7-16-34(30)40(36)43)24-20-32-14-9-15-33(42(32)45)21-25-39-44(3,4)41-35-17-8-6-13-31(35)19-23-37(41)49(39)29-11-27-47;;;/h5-8,12-13,16-25H,9-11,14-15,26-29,46-47H2,1-4H3;3*1H/q+1;;;/p-1
InChIKey:
PHRDMCWGSHZZAU-UHFFFAOYSA-M
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Cite this record
CBID:154263 http://www.chembase.cn/molecule-154263.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(3-aminopropyl)-2-[2-(3-{2-[3-(3-aminopropyl)-1,1-dimethyl-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}-2-chlorocyclohex-1-en-1-yl)ethenyl]-1,1-dimethyl-1H-benzo[e]indol-3-ium bromide dihydrobromide
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IUPAC Traditional name
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3-(3-aminopropyl)-2-[2-(3-{2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene}-2-chlorocyclohex-1-en-1-yl)ethenyl]-1,1-dimethylbenzo[e]indol-3-ium bromide dihydrobromide
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Synonyms
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1,1′-Bis(3-aminopropyl)-11-chloro-4,5:4′,5′-dibenzo-3,3,3′,3′-tetramethyl-10,12-trimethylenindotricarbocyanine bromide dihydrobromide
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NIR 5c
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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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2
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LogD (pH = 5.5)
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-0.7371888
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LogD (pH = 7.4)
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0.48134676
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Log P
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5.29361
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Molar Refractivity
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224.4433 cm3
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Polarizability
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83.2126 Å3
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Polar Surface Area
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58.29 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent