2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol

C42H48N8O4S2+2 — CID 59538297

IUPAC2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(/N=N/c2cccc3c2ccc[n+]3CCSSCC[n+]2cccc3c(/N=N/c4ccc(N(CCO)CCO)cc4)cccc32)cc1
InChIInChI=1S/C42H48N8O4S2/c51-27-21-47(22-28-52)35-15-11-33(12-16-35)43-45-39-7-1-9-41-37(39)5-3-19-49(41)25-31-55-56-32-26-50-20-4-6-38-40(8-2-10-42(38)50)46-44-34-13-17-36(18-14-34)48(23-29-53)24-30-54/h1-20,51-54H,21-32H2/q+2
InChIKeyPEFLSHPCYWUCCU-UHFFFAOYSA-N
MW793.03 g/mol
LogP7.06
Rot. Bonds21

About 2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 59538297) has the molecular formula C42H48N8O4S2+2 and a molecular weight of 793.03 g/mol. Its IUPAC name is 2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID59538297
Molecular FormulaC42H48N8O4S2+2
Molecular Weight793.03 g/mol
Exact Mass792.32
IUPAC Name2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(/N=N/c2cccc3c2ccc[n+]3CCSSCC[n+]2cccc3c(/N=N/c4ccc(N(CCO)CCO)cc4)cccc32)cc1
InChIInChI=1S/C42H48N8O4S2/c51-27-21-47(22-28-52)35-15-11-33(12-16-35)43-45-39-7-1-9-41-37(39)5-3-19-49(41)25-31-55-56-32-26-50-20-4-6-38-40(8-2-10-42(38)50)46-44-34-13-17-36(18-14-34)48(23-29-53)24-30-54/h1-20,51-54H,21-32H2/q+2
InChIKeyPEFLSHPCYWUCCU-UHFFFAOYSA-N
XLogP7.06
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.03
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

15,21-Dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene
CID 56979259
2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
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CID 168351890
2-[2-hydroxyethyl-[2-[(E)-2-quinolin-4-ylethenyl]quinolin-4-yl]amino]ethanol
CID 5806437
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CID 20079122
7-[[4-[bis(2-methoxyethyl)amino]phenyl]diazenyl]-N,N-diethyl-9-pyridin-1-ium-1-ylacridin-2-amine
CID 57528859
2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 57560213
2-[4-[(E)-[2-[2-[2-[(5E)-5-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]ethyldisulfanyl]ethyl]-7,8-dihydro-6H-isoquinolin-2-ium-5-ylidene]methyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 57693849
2-[4-[(E)-[2-[4-[4-[(5E)-5-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]butyldisulfanyl]butyl]-7,8-dihydro-6H-isoquinolin-2-ium-5-ylidene]methyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 57693880
2-[2-[(E)-2-[4-[benzyl-[4-[4-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 57693928
2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 57693987
1-N,4-N-diphenyl-1-N,4-N-bis[4-(N-[4-(N-quinolin-4-ylanilino)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 57806063

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 59538297) is 2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol is OCCN(CCO)c1ccc(/N=N/c2cccc3c2ccc[n+]3CCSSCC[n+]2cccc3c(/N=N/c4ccc(N(CCO)CCO)cc4)cccc32)cc1.
What is the InChIKey of 2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is PEFLSHPCYWUCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N8O4S2/c51-27-21-47(22-28-52)35-15-11-33(12-16-35)43-45-39-7-1-9-41-37(39)5-3-19-49(41)25-31-55-56-32-26-50-20-4-6-38-40(8-2-10-42(38)50)46-44-34-13-17-36(18-14-34)48(23-29-53)24-30-54/h1-20,51-54H,21-32H2/q+2.
What are the key properties of 2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?
2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 793.03 g/mol, XLogP of 7.06, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 59538297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).