4-[2-[2-(4-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane

C26H52N2O3S2 — CID 21128128

IUPAC4-[2-[2-(4-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane
SMILESO=S(=O)(OCCNCCCCC1CCCCCC1)SCCNCCCCC1CCCCCC1
InChIInChI=1S/C26H52N2O3S2/c29-33(30,31-23-21-27-19-11-9-17-25-13-5-1-2-6-14-25)32-24-22-28-20-12-10-18-26-15-7-3-4-8-16-26/h25-28H,1-24H2
InChIKeyYWZOVAZRGLWASP-UHFFFAOYSA-N
MW504.85 g/mol
LogP6.44
Rot. Bonds18

About 4-[2-[2-(4-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane

4-[2-[2-(4-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane (PubChem CID 21128128) has the molecular formula C26H52N2O3S2 and a molecular weight of 504.85 g/mol. Its IUPAC name is 4-[2-[2-(4-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane.

Molecular Properties

Compound Name4-[2-[2-(4-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane
PubChem CID21128128
Molecular FormulaC26H52N2O3S2
Molecular Weight504.85 g/mol
Exact Mass504.34
IUPAC Name4-[2-[2-(4-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane
SMILESO=S(=O)(OCCNCCCCC1CCCCCC1)SCCNCCCCC1CCCCCC1
InChIInChI=1S/C26H52N2O3S2/c29-33(30,31-23-21-27-19-11-9-17-25-13-5-1-2-6-14-25)32-24-22-28-20-12-10-18-26-15-7-3-4-8-16-26/h25-28H,1-24H2
InChIKeyYWZOVAZRGLWASP-UHFFFAOYSA-N
XLogP6.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.85
LogP ≤ 56.44
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-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane?
The IUPAC name of 4-[2-[2-(4-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane (CID 21128128) is 4-[2-[2-(4-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane.
What is the SMILES notation for 4-[2-[2-(4-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane?
The canonical SMILES for 4-[2-[2-(4-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane is O=S(=O)(OCCNCCCCC1CCCCCC1)SCCNCCCCC1CCCCCC1.
What is the InChIKey of 4-[2-[2-(4-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane?
The InChIKey is YWZOVAZRGLWASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2O3S2/c29-33(30,31-23-21-27-19-11-9-17-25-13-5-1-2-6-14-25)32-24-22-28-20-12-10-18-26-15-7-3-4-8-16-26/h25-28H,1-24H2.
What are the key properties of 4-[2-[2-(4-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane?
4-[2-[2-(4-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane has a molecular weight of 504.85 g/mol, XLogP of 6.44, 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-cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane is sourced from PubChem (CID 21128128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).