2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane

C22H44N2O3S2 — CID 21128122

IUPAC2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane
SMILESO=S(=O)(OCCNCCC1CCCCCC1)SCCNCCC1CCCCCC1
InChIInChI=1S/C22H44N2O3S2/c25-29(26,27-19-17-23-15-13-21-9-5-1-2-6-10-21)28-20-18-24-16-14-22-11-7-3-4-8-12-22/h21-24H,1-20H2
InChIKeyKMIRFVAIFDLPME-UHFFFAOYSA-N
MW448.74 g/mol
LogP4.88
Rot. Bonds14

About 2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane

2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane (PubChem CID 21128122) has the molecular formula C22H44N2O3S2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane.

Molecular Properties

Compound Name2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane
PubChem CID21128122
Molecular FormulaC22H44N2O3S2
Molecular Weight448.74 g/mol
Exact Mass448.28
IUPAC Name2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane
SMILESO=S(=O)(OCCNCCC1CCCCCC1)SCCNCCC1CCCCCC1
InChIInChI=1S/C22H44N2O3S2/c25-29(26,27-19-17-23-15-13-21-9-5-1-2-6-10-21)28-20-18-24-16-14-22-11-7-3-4-8-12-22/h21-24H,1-20H2
InChIKeyKMIRFVAIFDLPME-UHFFFAOYSA-N
XLogP4.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.74
LogP ≤ 54.88
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 2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane?
The IUPAC name of 2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane (CID 21128122) is 2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane.
What is the SMILES notation for 2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane?
The canonical SMILES for 2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane is O=S(=O)(OCCNCCC1CCCCCC1)SCCNCCC1CCCCCC1.
What is the InChIKey of 2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane?
The InChIKey is KMIRFVAIFDLPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O3S2/c25-29(26,27-19-17-23-15-13-21-9-5-1-2-6-10-21)28-20-18-24-16-14-22-11-7-3-4-8-12-22/h21-24H,1-20H2.
What are the key properties of 2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane?
2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane has a molecular weight of 448.74 g/mol, XLogP of 4.88, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane is sourced from PubChem (CID 21128122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).