2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate

C36H49N5O8S — CID 147561215

IUPAC2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate
SMILES[C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOCCOCCOCCOC(=O)C3CCCCC3C(=O)OC)C(C)C)cc2C)sc(C#N)c1C
InChIInChI=1S/C36H49N5O8S/c1-25(2)41(28-11-12-31(26(3)23-28)39-40-34-33(38-5)27(4)32(24-37)50-34)13-14-45-15-16-46-17-18-47-19-20-48-21-22-49-36(43)30-10-8-7-9-29(30)35(42)44-6/h11-12,23,25,29-30H,7-10,13-22H2,1-4,6H3/b40-39+
InChIKeyFSRHEXNUBVLPDD-XQQUEIPISA-N
MW711.88 g/mol
LogP7.01
Rot. Bonds21

About 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate

2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate (PubChem CID 147561215) has the molecular formula C36H49N5O8S and a molecular weight of 711.88 g/mol. Its IUPAC name is 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate
PubChem CID147561215
Molecular FormulaC36H49N5O8S
Molecular Weight711.88 g/mol
Exact Mass711.33
IUPAC Name2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate
SMILES[C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOCCOCCOCCOC(=O)C3CCCCC3C(=O)OC)C(C)C)cc2C)sc(C#N)c1C
InChIInChI=1S/C36H49N5O8S/c1-25(2)41(28-11-12-31(26(3)23-28)39-40-34-33(38-5)27(4)32(24-37)50-34)13-14-45-15-16-46-17-18-47-19-20-48-21-22-49-36(43)30-10-8-7-9-29(30)35(42)44-6/h11-12,23,25,29-30H,7-10,13-22H2,1-4,6H3/b40-39+
InChIKeyFSRHEXNUBVLPDD-XQQUEIPISA-N
XLogP7.01
TPSA145.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.88
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate (CID 147561215) is 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate is [C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOCCOCCOCCOC(=O)C3CCCCC3C(=O)OC)C(C)C)cc2C)sc(C#N)c1C.
What is the InChIKey of 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate?
The InChIKey is FSRHEXNUBVLPDD-XQQUEIPISA-N. The full InChI is InChI=1S/C36H49N5O8S/c1-25(2)41(28-11-12-31(26(3)23-28)39-40-34-33(38-5)27(4)32(24-37)50-34)13-14-45-15-16-46-17-18-47-19-20-48-21-22-49-36(43)30-10-8-7-9-29(30)35(42)44-6/h11-12,23,25,29-30H,7-10,13-22H2,1-4,6H3/b40-39+.
What are the key properties of 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate?
2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate has a molecular weight of 711.88 g/mol, XLogP of 7.01, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 147561215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).