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162411-30-5 molecular structure
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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

ChemBase ID: 154263
Molecular Formular: C44H52Br3ClN4
Molecular Mass: 912.07548
Monoisotopic Mass: 908.14306136
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

Cite this record

CBID:154263 http://www.chembase.cn/molecule-154263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
1,1′-Bis(3-aminopropyl)-11-chloro-4,5:4′,5′-dibenzo-3,3,3′,3′-tetramethyl-10,12-trimethylenindotricarbocyanine bromide dihydrobromide
NIR 5c
CAS Number
162411-30-5
MDL Number
MFCD09752028
PubChem SID
162248402
24864833
PubChem CID
71311825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
39968 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7371888  LogD (pH = 7.4) 0.48134676 
Log P 5.29361  Molar Refractivity 224.4433 cm3
Polarizability 83.2126 Å3 Polar Surface Area 58.29 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 820 nm; λem 834 nm in methanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥80% (HPCE) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C44H50BrClN4 · 2HBr expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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