4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane

C24H48N2O3S2 — CID 21117535

IUPAC4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane
SMILESO=S(=O)(OCCNCCCCC1CCCCC1)SCCNCCCCC1CCCCC1
InChIInChI=1S/C24H48N2O3S2/c27-31(28,29-21-19-25-17-9-7-15-23-11-3-1-4-12-23)30-22-20-26-18-10-8-16-24-13-5-2-6-14-24/h23-26H,1-22H2
InChIKeyOZHUDMTUYJVZIY-UHFFFAOYSA-N
MW476.79 g/mol
LogP5.66
Rot. Bonds18

About 4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane

4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane (PubChem CID 21117535) has the molecular formula C24H48N2O3S2 and a molecular weight of 476.79 g/mol. Its IUPAC name is 4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane.

Molecular Properties

Compound Name4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane
PubChem CID21117535
Molecular FormulaC24H48N2O3S2
Molecular Weight476.79 g/mol
Exact Mass476.31
IUPAC Name4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane
SMILESO=S(=O)(OCCNCCCCC1CCCCC1)SCCNCCCCC1CCCCC1
InChIInChI=1S/C24H48N2O3S2/c27-31(28,29-21-19-25-17-9-7-15-23-11-3-1-4-12-23)30-22-20-26-18-10-8-16-24-13-5-2-6-14-24/h23-26H,1-22H2
InChIKeyOZHUDMTUYJVZIY-UHFFFAOYSA-N
XLogP5.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.79
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane?
The IUPAC name of 4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane (CID 21117535) is 4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane.
What is the SMILES notation for 4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane?
The canonical SMILES for 4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane is O=S(=O)(OCCNCCCCC1CCCCC1)SCCNCCCCC1CCCCC1.
What is the InChIKey of 4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane?
The InChIKey is OZHUDMTUYJVZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N2O3S2/c27-31(28,29-21-19-25-17-9-7-15-23-11-3-1-4-12-23)30-22-20-26-18-10-8-16-24-13-5-2-6-14-24/h23-26H,1-22H2.
What are the key properties of 4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane?
4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane has a molecular weight of 476.79 g/mol, XLogP of 5.66, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane is sourced from PubChem (CID 21117535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).