tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate

C96H138N10O22S2 — CID 158405773

About tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate

tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate (PubChem CID 158405773) has the molecular formula C96H138N10O22S2 and a molecular weight of 1848.34 g/mol. Its IUPAC name is tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate.

Molecular Properties

• Compound Name: tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate
• PubChem CID: 158405773
• Molecular Formula: C96H138N10O22S2
• Molecular Weight: 1848.34 g/mol
• Exact Mass: 1846.94
• IUPAC Name: tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate
• SMILES: O=C=O.O=C=O.O=C=O.O=C=O.[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCOCCOC(=O)CCC/C=C/CCCCC)CCOCCOC(=O)CCC/C=C/CCCCC)cc2C)c(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCOCCOC(=O)CCCCCCCCCC)CCOCCOC(=O)CCCCCCCCCC)cc2C)c(C#N)c1C
• InChI: InChI=1S/C46H71N5O7S.C46H67N5O7S.4CO2/c2*1-6-8-10-12-14-16-18-20-22-43(52)57-34-32-55-29-27-51(26-28-54-30-31-56-33-35-58-44(53)23-21-19-17-15-13-11-9-7-2)40-24-25-42(38(3)36-40)49-50-46-41(37-47)39(4)45(48-5)59-46;4*2-1-3/h24-25,36H,6-23,26-35H2,1-4H3;14-17,24-25,36H,6-13,18-23,26-35H2,1-4H3;;;;/b50-49+;16-14+,17-15+,50-49+
• InChIKey: GYRCKCNWXLWHBK-GIBLSPMZSA-N
• XLogP: 21.63
• TPSA: 409.36 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 70
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1848.34
LogP ≤ 5	21.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

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': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate?

The IUPAC name of tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate (CID 158405773) is tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate.

What is the SMILES notation for tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate?

The canonical SMILES for tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate is O=C=O.O=C=O.O=C=O.O=C=O.[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCOCCOC(=O)CCC/C=C/CCCCC)CCOCCOC(=O)CCC/C=C/CCCCC)cc2C)c(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCOCCOC(=O)CCCCCCCCCC)CCOCCOC(=O)CCCCCCCCCC)cc2C)c(C#N)c1C.

What is the InChIKey of tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate?

The InChIKey is GYRCKCNWXLWHBK-GIBLSPMZSA-N. The full InChI is InChI=1S/C46H71N5O7S.C46H67N5O7S.4CO2/c2*1-6-8-10-12-14-16-18-20-22-43(52)57-34-32-55-29-27-51(26-28-54-30-31-56-33-35-58-44(53)23-21-19-17-15-13-11-9-7-2)40-24-25-42(38(3)36-40)49-50-46-41(37-47)39(4)45(48-5)59-46;4*2-1-3/h24-25,36H,6-23,26-35H2,1-4H3;14-17,24-25,36H,6-13,18-23,26-35H2,1-4H3;;;;/b50-49+;16-14+,17-15+,50-49+;;;;.

What are the key properties of tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate?

tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate has a molecular weight of 1848.34 g/mol, XLogP of 21.63, 70 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(carbon dioxide);2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-(2-undecanoyloxyethoxy)ethoxy]ethyl]anilino]ethoxy]ethyl undecanoate;2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl (E)-undec-5-enoate is sourced from PubChem (CID 158405773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).