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

C47H55N9O6S2+2 — CID 59538332

IUPAC2-[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
SMILESO=C(CCCSSCCNC(=O)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21
InChIInChI=1S/C47H54N9O6S2/c57-28-24-53(25-29-58)38-17-13-36(14-18-38)49-51-43-9-1-11-45-41(43)7-3-22-55(45)34-40(61)6-5-32-63-64-33-21-48-47(62)35-56-23-4-8-42-44(10-2-12-46(42)56)52-50-37-15-19-39(20-16-37)54(26-30-59)27-31-60/h1-4,7-20,22-23,57-60H,5-6,21,24-35H2/q+1/p+1
InChIKeyUFDFVQDQXLBHNU-UHFFFAOYSA-O
MW906.15 g/mol
LogP6.53
Rot. Bonds26

About 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

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 (PubChem CID 59538332) has the molecular formula C47H55N9O6S2+2 and a molecular weight of 906.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59538332
Molecular FormulaC47H55N9O6S2+2
Molecular Weight906.15 g/mol
Exact Mass905.37
IUPAC Name2-[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
SMILESO=C(CCCSSCCNC(=O)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21
InChIInChI=1S/C47H54N9O6S2/c57-28-24-53(25-29-58)38-17-13-36(14-18-38)49-51-43-9-1-11-45-41(43)7-3-22-55(45)34-40(61)6-5-32-63-64-33-21-48-47(62)35-56-23-4-8-42-44(10-2-12-46(42)56)52-50-37-15-19-39(20-16-37)54(26-30-59)27-31-60/h1-4,7-20,22-23,57-60H,5-6,21,24-35H2/q+1/p+1
InChIKeyUFDFVQDQXLBHNU-UHFFFAOYSA-O
XLogP6.53
TPSA190.77 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.15
LogP ≤ 56.53
H-Bond Donors ≤ 55
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': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[(2S)-1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2S)-2-hydroxy-3-(quinolin-5-ylamino)propyl]piperidine-4-carboxamide
CID 57528593
2-[(5E)-5-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]-N-[2-[2-[[2-[(5E)-5-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 57693854
S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate
CID 59538276
2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide
CID 59538280
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
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-[[2-[4-[[4-[Bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate
CID 59538294
2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 59538295
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
[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-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol
CID 59538300
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCSSCCNC(=O)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21.
What is the InChIKey of 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?
The InChIKey is UFDFVQDQXLBHNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H54N9O6S2/c57-28-24-53(25-29-58)38-17-13-36(14-18-38)49-51-43-9-1-11-45-41(43)7-3-22-55(45)34-40(61)6-5-32-63-64-33-21-48-47(62)35-56-23-4-8-42-44(10-2-12-46(42)56)52-50-37-15-19-39(20-16-37)54(26-30-59)27-31-60/h1-4,7-20,22-23,57-60H,5-6,21,24-35H2/q+1/p+1.
What are the key properties of 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?
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 has a molecular weight of 906.15 g/mol, XLogP of 6.53, 26 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59538332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).