2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

C46H54N10O6S2+2 — CID 59538307

IUPAC2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESO=C(C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21)NCCSSCCNC(=O)C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21
InChIInChI=1S/C46H52N10O6S2/c57-27-23-53(24-28-58)39-15-11-37(12-16-39)49-51-43-19-9-35-5-1-3-7-41(35)55(43)33-45(61)47-21-31-63-64-32-22-48-46(62)34-56-42-8-4-2-6-36(42)10-20-44(56)52-50-38-13-17-40(18-14-38)54(25-29-59)26-30-60/h1-20,57-60H,21-34H2/p+2
InChIKeyUCQVXEOFJWPJGY-UHFFFAOYSA-P
MW907.14 g/mol
LogP5.29
Rot. Bonds25

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

2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (PubChem CID 59538307) has the molecular formula C46H54N10O6S2+2 and a molecular weight of 907.14 g/mol. Its IUPAC name is 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
PubChem CID59538307
Molecular FormulaC46H54N10O6S2+2
Molecular Weight907.14 g/mol
Exact Mass906.37
IUPAC Name2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESO=C(C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21)NCCSSCCNC(=O)C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21
InChIInChI=1S/C46H52N10O6S2/c57-27-23-53(24-28-58)39-15-11-37(12-16-39)49-51-43-19-9-35-5-1-3-7-41(35)55(43)33-45(61)47-21-31-63-64-32-22-48-46(62)34-56-42-8-4-2-6-36(42)10-20-44(56)52-50-38-13-17-40(18-14-38)54(25-29-59)26-30-60/h1-20,57-60H,21-34H2/p+2
InChIKeyUCQVXEOFJWPJGY-UHFFFAOYSA-P
XLogP5.29
TPSA202.80 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500907.14
LogP ≤ 55.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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

2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide
CID 59538283
2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 59538289
[2-[3-[3-[[2-[dimethyl-[3-[N-methyl-4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]azaniumyl]acetyl]amino]propyldisulfanyl]propylamino]-2-oxoethyl]-dimethyl-[3-[N-methyl-4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]azanium
CID 59538299
2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 59538301
4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide
CID 59538306
2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide
CID 59538310
2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 59538323
2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 59538326
2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[[5-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-4-oxopentyl]disulfanyl]ethyl]acetamide
CID 59538332
1,1'-{Disulfanediylbis[ethane-2,1-diylimino(4-oxobutane-4,1-diyl)]}bis{4-[{4-[bis(2-hydroxyethyl)amino]phenyl}diazenyl]quinolinium}dichloride
CID 86646634
4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide
CID 88886501
4-(4-aminoquinolin-1-ium-1-yl)-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide
CID 88886525

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The IUPAC name of 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (CID 59538307) is 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is O=C(C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21)NCCSSCCNC(=O)C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21.
What is the InChIKey of 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The InChIKey is UCQVXEOFJWPJGY-UHFFFAOYSA-P. The full InChI is InChI=1S/C46H52N10O6S2/c57-27-23-53(24-28-58)39-15-11-37(12-16-39)49-51-43-19-9-35-5-1-3-7-41(35)55(43)33-45(61)47-21-31-63-64-32-22-48-46(62)34-56-42-8-4-2-6-36(42)10-20-44(56)52-50-38-13-17-40(18-14-38)54(25-29-59)26-30-60/h1-20,57-60H,21-34H2/p+2.
What are the key properties of 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide has a molecular weight of 907.14 g/mol, XLogP of 5.29, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is sourced from PubChem (CID 59538307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).