2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid

C52H49N7O11S — CID 123704828

About 2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid

2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid (PubChem CID 123704828) has the molecular formula C52H49N7O11S and a molecular weight of 980.07 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid
• PubChem CID: 123704828
• Molecular Formula: C52H49N7O11S
• Molecular Weight: 980.07 g/mol
• Exact Mass: 979.32
• IUPAC Name: 2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid
• SMILES: [C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCOCCNC(=O)CC(C#CC#CC#CC#C)C(=O)O)CCOCCOCCOCCNC(=O)CC(C#CC#CC#CC#C)C(=O)O)cc2C)c(C#N)c1C
• InChI: InChI=1S/C52H49N7O11S/c1-6-8-10-12-14-16-18-42(51(62)63)37-47(60)55-22-26-66-30-32-68-28-24-59(44-20-21-46(40(3)36-44)57-58-50-45(39-53)41(4)49(54-5)71-50)25-29-69-33-35-70-34-31-67-27-23-56-48(61)38-43(52(64)65)19-17-15-13-11-9-7-2/h1-2,20-21,36,42-43H,22-35,37-38H2,3-4H3,(H,55,60)(H,56,61)(H,62,63)(H,64,65)/b58-57+
• InChIKey: GEDBXCBGCBZQRH-UPRQXYPZSA-N
• XLogP: 3.79
• TPSA: 235.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.07
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid?

The IUPAC name of 2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid (CID 123704828) is 2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid.

What is the SMILES notation for 2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid?

The canonical SMILES for 2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid is [C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCOCCNC(=O)CC(C#CC#CC#CC#C)C(=O)O)CCOCCOCCOCCNC(=O)CC(C#CC#CC#CC#C)C(=O)O)cc2C)c(C#N)c1C.

What is the InChIKey of 2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid?

The InChIKey is GEDBXCBGCBZQRH-UPRQXYPZSA-N. The full InChI is InChI=1S/C52H49N7O11S/c1-6-8-10-12-14-16-18-42(51(62)63)37-47(60)55-22-26-66-30-32-68-28-24-59(44-20-21-46(40(3)36-44)57-58-50-45(39-53)41(4)49(54-5)71-50)25-29-69-33-35-70-34-31-67-27-23-56-48(61)38-43(52(64)65)19-17-15-13-11-9-7-2/h1-2,20-21,36,42-43H,22-35,37-38H2,3-4H3,(H,55,60)(H,56,61)(H,62,63)(H,64,65)/b58-57+.

What are the key properties of 2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid?

2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid has a molecular weight of 980.07 g/mol, XLogP of 3.79, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid is sourced from PubChem (CID 123704828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).