2-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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

C51H61N14O2S2+3 — CID 89199797

About 2-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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 89199797) has the molecular formula C51H61N14O2S2+3 and a molecular weight of 966.28 g/mol. Its IUPAC name is 2-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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 Name: 2-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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: 89199797
• Molecular Formula: C51H61N14O2S2+3
• Molecular Weight: 966.28 g/mol
• Exact Mass: 965.45
• IUPAC Name: 2-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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
• SMILES: C[n+]1ccc(/N=N/c2ccc(NCCCN/C=C\NCC(=O)NCCSSCCNC(=O)C[n+]3ccn(CCCNc4ccc(/N=N/c5cc[n+](C)c6ccccc56)cc4)c3)cc2)c2ccccc21
• InChI: InChI=1S/C51H58N14O2S2/c1-62-31-21-46(44-9-3-5-11-48(44)62)60-58-42-17-13-40(14-18-42)54-24-7-23-52-26-27-53-37-50(66)56-28-35-68-69-36-29-57-51(67)38-65-34-33-64(39-65)30-8-25-55-41-15-19-43(20-16-41)59-61-47-22-32-63(2)49-12-6-4-10-45(47)49/h3-6,9-22,26-27,31-34,39H,7-8,23-25,28-30,35-38H2,1-2H3,(H3-,52,53,54,55,56,57,58,59,66,67)/p+3
• InChIKey: WIIAWZKXGRLUBH-UHFFFAOYSA-Q
• XLogP: 7.83
• TPSA: 172.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	966.28
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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 89199797) is 2-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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(NCCCN/C=C\NCC(=O)NCCSSCCNC(=O)C[n+]3ccn(CCCNc4ccc(/N=N/c5cc[n+](C)c6ccccc56)cc4)c3)cc2)c2ccccc21.

What is the InChIKey of 2-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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 WIIAWZKXGRLUBH-UHFFFAOYSA-Q. The full InChI is InChI=1S/C51H58N14O2S2/c1-62-31-21-46(44-9-3-5-11-48(44)62)60-58-42-17-13-40(14-18-42)54-24-7-23-52-26-27-53-37-50(66)56-28-35-68-69-36-29-57-51(67)38-65-34-33-64(39-65)30-8-25-55-41-15-19-43(20-16-41)59-61-47-22-32-63(2)49-12-6-4-10-45(47)49/h3-6,9-22,26-27,31-34,39H,7-8,23-25,28-30,35-38H2,1-2H3,(H3-,52,53,54,55,56,57,58,59,66,67)/p+3.

What are the key properties of 2-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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 966.28 g/mol, XLogP of 7.83, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-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 89199797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).