2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

C52H60N14O2S2+4 — CID 59538298

IUPAC2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESC[n+]1ccc(/N=N/c2ccc(NCCCn3cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]4ccn(CCCNc5ccc(/N=N/c6cc[n+](C)c7ccccc67)cc5)c4)c3)cc2)c2ccccc21
InChIInChI=1S/C52H56N14O2S2/c1-61-29-21-47(45-9-3-5-11-49(45)61)59-57-43-17-13-41(14-18-43)53-23-7-27-63-31-33-65(39-63)37-51(67)55-25-35-69-70-36-26-56-52(68)38-66-34-32-64(40-66)28-8-24-54-42-15-19-44(20-16-42)58-60-48-22-30-62(2)50-12-6-4-10-46(48)50/h3-6,9-22,29-34,39-40H,7-8,23-28,35-38H2,1-2H3/p+4
InChIKeyMREDLXDAFGWAIN-UHFFFAOYSA-R
MW977.28 g/mol
LogP7.97
Rot. Bonds25

About 2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (PubChem CID 59538298) has the molecular formula C52H60N14O2S2+4 and a molecular weight of 977.28 g/mol. Its IUPAC name is 2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
PubChem CID59538298
Molecular FormulaC52H60N14O2S2+4
Molecular Weight977.28 g/mol
Exact Mass976.44
IUPAC Name2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESC[n+]1ccc(/N=N/c2ccc(NCCCn3cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]4ccn(CCCNc5ccc(/N=N/c6cc[n+](C)c7ccccc67)cc5)c4)c3)cc2)c2ccccc21
InChIInChI=1S/C52H56N14O2S2/c1-61-29-21-47(45-9-3-5-11-49(45)61)59-57-43-17-13-41(14-18-43)53-23-7-27-63-31-33-65(39-63)37-51(67)55-25-35-69-70-36-26-56-52(68)38-66-34-32-64(40-66)28-8-24-54-42-15-19-44(20-16-42)58-60-48-22-30-62(2)50-12-6-4-10-46(48)50/h3-6,9-22,29-34,39-40H,7-8,23-28,35-38H2,1-2H3/p+4
InChIKeyMREDLXDAFGWAIN-UHFFFAOYSA-R
XLogP7.97
TPSA157.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.28
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide with MolForge

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Related Compounds

(2R,2'R)-3,3'-disulfanediylbis(2-amino-1-((S)-8-(cyclohexylmethyl)-2-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)propan-1-one)
CID 11593027
N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide
CID 56954729
N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide
CID 56954730
N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]dodecanediamide
CID 56954831
N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide
CID 56954833
(2S)-2-amino-3-[[(2S)-2-amino-3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 102590470
1-(4-Benzylpiperazin-1-yl)-2-[4-[(quinazolin-4-ylamino)methyl]triazol-1-yl]ethanone
CID 162672788
(2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-benzyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 178306597
2-imidazol-1-yl-N-(1,2,3,4-tetrahydroacridin-9-yl)acetamide
CID 14881002
4-[6-Fluoro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]quinazolin-4-yl]piperazin-2-one
CID 71203836
4-[7-Fluoro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]quinazolin-4-yl]piperazin-2-one
CID 71203851
4-[2-[2-[4-(4-Fluorophenyl)-1-methylimidazol-2-yl]ethyl]quinazolin-4-yl]piperazin-2-one
CID 71203903

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The IUPAC name of 2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (CID 59538298) is 2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is C[n+]1ccc(/N=N/c2ccc(NCCCn3cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]4ccn(CCCNc5ccc(/N=N/c6cc[n+](C)c7ccccc67)cc5)c4)c3)cc2)c2ccccc21.
What is the InChIKey of 2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The InChIKey is MREDLXDAFGWAIN-UHFFFAOYSA-R. The full InChI is InChI=1S/C52H56N14O2S2/c1-61-29-21-47(45-9-3-5-11-49(45)61)59-57-43-17-13-41(14-18-43)53-23-7-27-63-31-33-65(39-63)37-51(67)55-25-35-69-70-36-26-56-52(68)38-66-34-32-64(40-66)28-8-24-54-42-15-19-44(20-16-42)58-60-48-22-30-62(2)50-12-6-4-10-46(48)50/h3-6,9-22,29-34,39-40H,7-8,23-28,35-38H2,1-2H3/p+4.
What are the key properties of 2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide has a molecular weight of 977.28 g/mol, XLogP of 7.97, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is sourced from PubChem (CID 59538298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).