1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol

C50H64N8O4S2+2 — CID 59538285

IUPAC1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol
SMILESCC(O)CN(CC(C)O)c1ccc(/N=N/c2cc[n+](CCCCSSCCCC[n+]3ccc(/N=N/c4ccc(N(CC(C)O)CC(C)O)cc4)c4ccccc43)c3ccccc23)cc1
InChIInChI=1S/C50H64N8O4S2/c1-37(59)33-57(34-38(2)60)43-21-17-41(18-22-43)51-53-47-25-29-55(49-15-7-5-13-45(47)49)27-9-11-31-63-64-32-12-10-28-56-30-26-48(46-14-6-8-16-50(46)56)54-52-42-19-23-44(24-20-42)58(35-39(3)61)36-40(4)62/h5-8,13-26,29-30,37-40,59-62H,9-12,27-28,31-36H2,1-4H3/q+2
InChIKeyIHCZJYZCGJCAFY-UHFFFAOYSA-N
MW905.25 g/mol
LogP10.18
Rot. Bonds25

About 1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol

1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol (PubChem CID 59538285) has the molecular formula C50H64N8O4S2+2 and a molecular weight of 905.25 g/mol. Its IUPAC name is 1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol
PubChem CID59538285
Molecular FormulaC50H64N8O4S2+2
Molecular Weight905.25 g/mol
Exact Mass904.45
IUPAC Name1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol
SMILESCC(O)CN(CC(C)O)c1ccc(/N=N/c2cc[n+](CCCCSSCCCC[n+]3ccc(/N=N/c4ccc(N(CC(C)O)CC(C)O)cc4)c4ccccc43)c3ccccc23)cc1
InChIInChI=1S/C50H64N8O4S2/c1-37(59)33-57(34-38(2)60)43-21-17-41(18-22-43)51-53-47-25-29-55(49-15-7-5-13-45(47)49)27-9-11-31-63-64-32-12-10-28-56-30-26-48(46-14-6-8-16-50(46)56)54-52-42-19-23-44(24-20-42)58(35-39(3)61)36-40(4)62/h5-8,13-26,29-30,37-40,59-62H,9-12,27-28,31-36H2,1-4H3/q+2
InChIKeyIHCZJYZCGJCAFY-UHFFFAOYSA-N
XLogP10.18
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.25
LogP ≤ 510.18
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'}

Analyze 1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol with MolForge

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Related Compounds

N-methyl-1-[10-[4-(N-methylanilino)quinolin-1-ium-1-yl]decyl]-N-phenylquinolin-1-ium-4-amine
CID 9988169
2-[2-hydroxyethyl-[2-[(E)-2-quinolin-4-ylethenyl]quinolin-4-yl]amino]ethanol
CID 5806437
1-(4-Benzhydrylpiperazin-1-yl)-3-[methyl(quinolin-5-yl)amino]propan-2-ol
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-[(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
N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 57693975
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
1-N,4-N-diphenyl-4-N-[4-(N-[4-(N-quinolin-4-ylanilino)phenyl]anilino)phenyl]-1-N-[4-(N-[4-(N-[4-(N-quinolin-4-ylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 57806097
1-N,4-N-diphenyl-1-N,4-N-bis[4-(N-[4-(N-[4-(N-quinolin-4-ylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 57806164

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol?
The IUPAC name of 1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol (CID 59538285) is 1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol.
What is the SMILES notation for 1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol?
The canonical SMILES for 1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol is CC(O)CN(CC(C)O)c1ccc(/N=N/c2cc[n+](CCCCSSCCCC[n+]3ccc(/N=N/c4ccc(N(CC(C)O)CC(C)O)cc4)c4ccccc43)c3ccccc23)cc1.
What is the InChIKey of 1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol?
The InChIKey is IHCZJYZCGJCAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N8O4S2/c1-37(59)33-57(34-38(2)60)43-21-17-41(18-22-43)51-53-47-25-29-55(49-15-7-5-13-45(47)49)27-9-11-31-63-64-32-12-10-28-56-30-26-48(46-14-6-8-16-50(46)56)54-52-42-19-23-44(24-20-42)58(35-39(3)61)36-40(4)62/h5-8,13-26,29-30,37-40,59-62H,9-12,27-28,31-36H2,1-4H3/q+2.
What are the key properties of 1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol?
1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol has a molecular weight of 905.25 g/mol, XLogP of 10.18, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol is sourced from PubChem (CID 59538285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).