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sodium 2-[2-(2-chloro-3-{2-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium
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ChemBase ID:
150703
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Molecular Formular:
C46H50ClN2NaO6S2
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Molecular Mass:
849.47177
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Monoisotopic Mass:
848.26965129
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SMILES and InChIs
SMILES:
CC1(c2c3ccccc3ccc2[N+](=C1/C=C/C1=C(/C(=C\C=C/2\C(c3c4ccccc4ccc3N2CCCCS(=O)(=O)[O-])(C)C)/CCC1)Cl)CCCCS(=O)(=O)[O-])C.[Na+]
Canonical SMILES:
ClC1=C(CCC/C/1=C/C=C/1\N(CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2)/C=C/C1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2.[Na+]
InChI:
InChI=1S/C46H51ClN2O6S2.Na/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);/q;+1/p-1
InChIKey:
RANIQVAJHXBIAY-UHFFFAOYSA-M
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Cite this record
CBID:150703 http://www.chembase.cn/molecule-150703.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium 2-[2-(2-chloro-3-{2-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium
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IUPAC Traditional name
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sodium 2-[2-(2-chloro-3-{2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium
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Synonyms
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2-[2-[2-Chloro-3-[[1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benzo[e]indol-2-ylidene]-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,1-dimethyl-3-(4-sulfobutyl)-1H-benzo[e]indolium hydroxide inner salt, sodium salt
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New Indocyanine Green
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IR-820
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2-[2-[2-氯-3-[[1,3-二氢-1,1-二甲基-3-(4-磺酸丁基)-2H-苯并[e]吲哚-2-亚基]-亚乙基]-1-环己烯-1-基]-乙烯基]-1,1-二甲基-3-(4-磺酸丁基)-1H-苯并[e]吲哚鎓氢氧化物 内盐,钠盐
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新吲哚菁绿
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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
Acid pKa
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-0.9357079
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H Acceptors
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7
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H Donor
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0
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LogD (pH = 5.5)
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5.6221337
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LogD (pH = 7.4)
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5.610241
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Log P
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6.758105
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Molar Refractivity
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244.9621 cm3
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Polarizability
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92.60082 Å3
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Polar Surface Area
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120.65 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent