sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate

C46H68N5NaO8S — CID 140616976

About sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate

sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate (PubChem CID 140616976) has the molecular formula C46H68N5NaO8S and a molecular weight of 874.13 g/mol. Its IUPAC name is sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate.

Molecular Properties

• Compound Name: sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate
• PubChem CID: 140616976
• Molecular Formula: C46H68N5NaO8S
• Molecular Weight: 874.13 g/mol
• Exact Mass: 873.47
• IUPAC Name: sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate
• SMILES: [C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCOCCO)CCOCCOC(=O)CC(C/C=C/CCCCCCCCCCCCCCC)C(=O)[O-])cc2C)c(C#N)c1C.[Na+]
• InChI: InChI=1S/C46H69N5O8S.Na/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39(46(54)55)35-43(53)59-33-32-57-28-25-51(24-27-56-30-31-58-29-26-52)40-22-23-42(37(2)34-40)49-50-45-41(36-47)38(3)44(48-4)60-45;/h19-20,22-23,34,39,52H,5-18,21,24-33,35H2,1-3H3,(H,54,55);/q;+1/p-1/b20-19+,50-49+
• InChIKey: GFODBDLHAQEIIK-IGYNMUBRSA-M
• XLogP: 6.78
• TPSA: 170.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.13
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate?

The IUPAC name of sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate (CID 140616976) is sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate.

What is the SMILES notation for sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate?

The canonical SMILES for sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate is [C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCOCCO)CCOCCOC(=O)CC(C/C=C/CCCCCCCCCCCCCCC)C(=O)[O-])cc2C)c(C#N)c1C.[Na+].

What is the InChIKey of sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate?

The InChIKey is GFODBDLHAQEIIK-IGYNMUBRSA-M. The full InChI is InChI=1S/C46H69N5O8S.Na/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39(46(54)55)35-43(53)59-33-32-57-28-25-51(24-27-56-30-31-58-29-26-52)40-22-23-42(37(2)34-40)49-50-45-41(36-47)38(3)44(48-4)60-45;/h19-20,22-23,34,39,52H,5-18,21,24-33,35H2,1-3H3,(H,54,55);/q;+1/p-1/b20-19+,50-49+;.

What are the key properties of sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate?

sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate has a molecular weight of 874.13 g/mol, XLogP of 6.78, 36 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (E)-2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoate is sourced from PubChem (CID 140616976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).