2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid

C42H55N5O12S — CID 89272509

IUPAC2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(N(CCOCCOCCOCCOC(=O)C2CCCCC2C(=O)O)CCOCCOC(=O)C2CCCCC2C(=O)O)ccc1/N=N/c1sc(C#N)c(C)c1C#N
InChIInChI=1S/C42H55N5O12S/c1-28-25-30(11-12-36(28)45-46-38-35(26-43)29(2)37(27-44)60-38)47(14-16-55-21-23-58-41(52)33-9-5-3-7-31(33)39(48)49)13-15-54-17-18-56-19-20-57-22-24-59-42(53)34-10-6-4-8-32(34)40(50)51/h11-12,25,31-34H,3-10,13-24H2,1-2H3,(H,48,49)(H,50,51)/b46-45+
InChIKeyZVWPQQKHEVXPPE-XVIFHXHVSA-N
MW853.99 g/mol
LogP6.26
Rot. Bonds25

About 2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid

2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 89272509) has the molecular formula C42H55N5O12S and a molecular weight of 853.99 g/mol. Its IUPAC name is 2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID89272509
Molecular FormulaC42H55N5O12S
Molecular Weight853.99 g/mol
Exact Mass853.36
IUPAC Name2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(N(CCOCCOCCOCCOC(=O)C2CCCCC2C(=O)O)CCOCCOC(=O)C2CCCCC2C(=O)O)ccc1/N=N/c1sc(C#N)c(C)c1C#N
InChIInChI=1S/C42H55N5O12S/c1-28-25-30(11-12-36(28)45-46-38-35(26-43)29(2)37(27-44)60-38)47(14-16-55-21-23-58-41(52)33-9-5-3-7-31(33)39(48)49)13-15-54-17-18-56-19-20-57-22-24-59-42(53)34-10-6-4-8-32(34)40(50)51/h11-12,25,31-34H,3-10,13-24H2,1-2H3,(H,48,49)(H,50,51)/b46-45+
InChIKeyZVWPQQKHEVXPPE-XVIFHXHVSA-N
XLogP6.26
TPSA239.66 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.99
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid (CID 89272509) is 2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid is Cc1cc(N(CCOCCOCCOCCOC(=O)C2CCCCC2C(=O)O)CCOCCOC(=O)C2CCCCC2C(=O)O)ccc1/N=N/c1sc(C#N)c(C)c1C#N.
What is the InChIKey of 2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZVWPQQKHEVXPPE-XVIFHXHVSA-N. The full InChI is InChI=1S/C42H55N5O12S/c1-28-25-30(11-12-36(28)45-46-38-35(26-43)29(2)37(27-44)60-38)47(14-16-55-21-23-58-41(52)33-9-5-3-7-31(33)39(48)49)13-15-54-17-18-56-19-20-57-22-24-59-42(53)34-10-6-4-8-32(34)40(50)51/h11-12,25,31-34H,3-10,13-24H2,1-2H3,(H,48,49)(H,50,51)/b46-45+.
What are the key properties of 2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 853.99 g/mol, XLogP of 6.26, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[N-[2-[2-[2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxy]ethoxy]ethoxy]ethyl]-4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 89272509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).