2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate

C32H38N2O4S2 — CID 153457501

IUPAC2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate
SMILESCCCC(=O)OCCSSCCOC(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H38N2O4S2/c1-2-12-30(35)37-23-25-39-40-26-24-38-31(36)33-19-21-34(22-20-33)32(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-11,13-18H,2,12,19-26H2,1H3
InChIKeyRCNJWDBPRMROOI-UHFFFAOYSA-N
MW578.80 g/mol
LogP6.46
Rot. Bonds13

About 2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate

2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate (PubChem CID 153457501) has the molecular formula C32H38N2O4S2 and a molecular weight of 578.80 g/mol. Its IUPAC name is 2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate
PubChem CID153457501
Molecular FormulaC32H38N2O4S2
Molecular Weight578.80 g/mol
Exact Mass578.23
IUPAC Name2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate
SMILESCCCC(=O)OCCSSCCOC(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H38N2O4S2/c1-2-12-30(35)37-23-25-39-40-26-24-38-31(36)33-19-21-34(22-20-33)32(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-11,13-18H,2,12,19-26H2,1H3
InChIKeyRCNJWDBPRMROOI-UHFFFAOYSA-N
XLogP6.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate?
The IUPAC name of 2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate (CID 153457501) is 2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate.
What is the SMILES notation for 2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate?
The canonical SMILES for 2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate is CCCC(=O)OCCSSCCOC(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate?
The InChIKey is RCNJWDBPRMROOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4S2/c1-2-12-30(35)37-23-25-39-40-26-24-38-31(36)33-19-21-34(22-20-33)32(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-11,13-18H,2,12,19-26H2,1H3.
What are the key properties of 2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate?
2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate has a molecular weight of 578.80 g/mol, XLogP of 6.46, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate is sourced from PubChem (CID 153457501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).