[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

C54H74N12O2S2+4 — CID 59538299

About [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

[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 (PubChem CID 59538299) has the molecular formula C54H74N12O2S2+4 and a molecular weight of 987.40 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 59538299
• Molecular Formula: C54H74N12O2S2+4
• Molecular Weight: 987.40 g/mol
• Exact Mass: 986.55
• IUPAC Name: [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
• SMILES: CN(CCC[N+](C)(C)CC(=O)NCCCSSCCCNC(=O)C[N+](C)(C)CCCN(C)c1ccc(/N=N/c2cc[n+](C)c3ccccc23)cc1)c1ccc(/N=N/c2cc[n+](C)c3ccccc23)cc1
• InChI: InChI=1S/C54H72N12O2S2/c1-61(45-25-21-43(22-26-45)57-59-49-29-35-63(3)51-19-11-9-17-47(49)51)33-15-37-65(5,6)41-53(67)55-31-13-39-69-70-40-14-32-56-54(68)42-66(7,8)38-16-34-62(2)46-27-23-44(24-28-46)58-60-50-30-36-64(4)52-20-12-10-18-48(50)52/h9-12,17-30,35-36H,13-16,31-34,37-42H2,1-8H3/q+2/p+2
• InChIKey: GZVZFWYARZULKV-UHFFFAOYSA-P
• XLogP: 9.37
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.40
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CN(CCC[N+](C)(C)CC(=O)NCCCSSCCCNC(=O)C[N+](C)(C)CCCN(C)c1ccc(/N=N/c2cc[n+](C)c3ccccc23)cc1)c1ccc(/N=N/c2cc[n+](C)c3ccccc23)cc1.

What is the InChIKey of [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?

The InChIKey is GZVZFWYARZULKV-UHFFFAOYSA-P. The full InChI is InChI=1S/C54H72N12O2S2/c1-61(45-25-21-43(22-26-45)57-59-49-29-35-63(3)51-19-11-9-17-47(49)51)33-15-37-65(5,6)41-53(67)55-31-13-39-69-70-40-14-32-56-54(68)42-66(7,8)38-16-34-62(2)46-27-23-44(24-28-46)58-60-50-30-36-64(4)52-20-12-10-18-48(50)52/h9-12,17-30,35-36H,13-16,31-34,37-42H2,1-8H3/q+2/p+2.

What are the key properties of [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?

[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 has a molecular weight of 987.40 g/mol, XLogP of 9.37, 27 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 59538299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).