2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

C46H50N10O2S2+2 — CID 59538317

IUPAC2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESCN1CCCc2cc(/N=N/c3cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]4ccc(/N=N/c5ccc6c(c5)CCCN6C)c5ccccc54)c4ccccc34)ccc21
InChIInChI=1S/C46H48N10O2S2/c1-53-23-7-9-33-29-35(15-17-41(33)53)49-51-39-19-25-55(43-13-5-3-11-37(39)43)31-45(57)47-21-27-59-60-28-22-48-46(58)32-56-26-20-40(38-12-4-6-14-44(38)56)52-50-36-16-18-42-34(30-36)10-8-24-54(42)2/h3-6,11-20,25-26,29-30H,7-10,21-24,27-28,31-32H2,1-2H3/p+2
InChIKeyRWEXGLXSSRNNFB-UHFFFAOYSA-P
MW839.11 g/mol
LogP8.48
Rot. Bonds15

About 2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (PubChem CID 59538317) has the molecular formula C46H50N10O2S2+2 and a molecular weight of 839.11 g/mol. Its IUPAC name is 2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
PubChem CID59538317
Molecular FormulaC46H50N10O2S2+2
Molecular Weight839.11 g/mol
Exact Mass838.35
IUPAC Name2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESCN1CCCc2cc(/N=N/c3cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]4ccc(/N=N/c5ccc6c(c5)CCCN6C)c5ccccc54)c4ccccc34)ccc21
InChIInChI=1S/C46H48N10O2S2/c1-53-23-7-9-33-29-35(15-17-41(33)53)49-51-39-19-25-55(43-13-5-3-11-37(39)43)31-45(57)47-21-27-59-60-28-22-48-46(58)32-56-26-20-40(38-12-4-6-14-44(38)56)52-50-36-16-18-42-34(30-36)10-8-24-54(42)2/h3-6,11-20,25-26,29-30H,7-10,21-24,27-28,31-32H2,1-2H3/p+2
InChIKeyRWEXGLXSSRNNFB-UHFFFAOYSA-P
XLogP8.48
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.11
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The IUPAC name of 2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (CID 59538317) is 2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is CN1CCCc2cc(/N=N/c3cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]4ccc(/N=N/c5ccc6c(c5)CCCN6C)c5ccccc54)c4ccccc34)ccc21.
What is the InChIKey of 2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The InChIKey is RWEXGLXSSRNNFB-UHFFFAOYSA-P. The full InChI is InChI=1S/C46H48N10O2S2/c1-53-23-7-9-33-29-35(15-17-41(33)53)49-51-39-19-25-55(43-13-5-3-11-37(39)43)31-45(57)47-21-27-59-60-28-22-48-46(58)32-56-26-20-40(38-12-4-6-14-44(38)56)52-50-36-16-18-42-34(30-36)10-8-24-54(42)2/h3-6,11-20,25-26,29-30H,7-10,21-24,27-28,31-32H2,1-2H3/p+2.
What are the key properties of 2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide has a molecular weight of 839.11 g/mol, XLogP of 8.48, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is sourced from PubChem (CID 59538317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).