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

C46H54N10O4S2+2 — CID 59538301

IUPAC2-[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
SMILESCCN(CCO)c1ccc(/N=N/c2cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]3ccc(/N=N/c4ccc(N(CC)CCO)cc4)c4ccccc43)c3ccccc23)cc1
InChIInChI=1S/C46H52N10O4S2/c1-3-53(27-29-57)37-17-13-35(14-18-37)49-51-41-21-25-55(43-11-7-5-9-39(41)43)33-45(59)47-23-31-61-62-32-24-48-46(60)34-56-26-22-42(40-10-6-8-12-44(40)56)52-50-36-15-19-38(20-16-36)54(4-2)28-30-58/h5-22,25-26,57-58H,3-4,23-24,27-34H2,1-2H3/p+2
InChIKeyJODYJNKDAITMKD-UHFFFAOYSA-P
MW875.14 g/mol
LogP7.35
Rot. Bonds23

About 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

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 (PubChem CID 59538301) has the molecular formula C46H54N10O4S2+2 and a molecular weight of 875.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59538301
Molecular FormulaC46H54N10O4S2+2
Molecular Weight875.14 g/mol
Exact Mass874.38
IUPAC Name2-[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
SMILESCCN(CCO)c1ccc(/N=N/c2cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]3ccc(/N=N/c4ccc(N(CC)CCO)cc4)c4ccccc43)c3ccccc23)cc1
InChIInChI=1S/C46H52N10O4S2/c1-3-53(27-29-57)37-17-13-35(14-18-37)49-51-41-21-25-55(43-11-7-5-9-39(41)43)33-45(59)47-23-31-61-62-32-24-48-46(60)34-56-26-22-42(40-10-6-8-12-44(40)56)52-50-36-15-19-38(20-16-36)54(4-2)28-30-58/h5-22,25-26,57-58H,3-4,23-24,27-34H2,1-2H3/p+2
InChIKeyJODYJNKDAITMKD-UHFFFAOYSA-P
XLogP7.35
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.14
LogP ≤ 57.35
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 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 with MolForge

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Related Compounds

CID 10394542
CID 10394542
CID 23386918
CID 23386918
CID 57693854
CID 57693854
CID 57693889
CID 57693889
CID 57772445
CID 57772445
CID 57772469
CID 57772469
CID 59538276
CID 59538276
CID 59538277
CID 59538277
CID 59538280
CID 59538280
CID 59538285
CID 59538285
CID 59538289
CID 59538289
CID 59538294
CID 59538294

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CCO)c1ccc(/N=N/c2cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]3ccc(/N=N/c4ccc(N(CC)CCO)cc4)c4ccccc43)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is JODYJNKDAITMKD-UHFFFAOYSA-P. The full InChI is InChI=1S/C46H52N10O4S2/c1-3-53(27-29-57)37-17-13-35(14-18-37)49-51-41-21-25-55(43-11-7-5-9-39(41)43)33-45(59)47-23-31-61-62-32-24-48-46(60)34-56-26-22-42(40-10-6-8-12-44(40)56)52-50-36-15-19-38(20-16-36)54(4-2)28-30-58/h5-22,25-26,57-58H,3-4,23-24,27-34H2,1-2H3/p+2.
What are the key properties of 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?
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 has a molecular weight of 875.14 g/mol, XLogP of 7.35, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59538301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).