5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane

C28H56N2O3S2 — CID 21128135

IUPAC5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane
SMILESO=S(=O)(OCCNCCCCCC1CCCCCC1)SCCNCCCCCC1CCCCCC1
InChIInChI=1S/C28H56N2O3S2/c31-35(32,33-25-23-29-21-13-5-11-19-27-15-7-1-2-8-16-27)34-26-24-30-22-14-6-12-20-28-17-9-3-4-10-18-28/h27-30H,1-26H2
InChIKeyDHBLJRHJMSYHHV-UHFFFAOYSA-N
MW532.90 g/mol
LogP7.22
Rot. Bonds20

About 5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane

5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane (PubChem CID 21128135) has the molecular formula C28H56N2O3S2 and a molecular weight of 532.90 g/mol. Its IUPAC name is 5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane.

Molecular Properties

Compound Name5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane
PubChem CID21128135
Molecular FormulaC28H56N2O3S2
Molecular Weight532.90 g/mol
Exact Mass532.37
IUPAC Name5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane
SMILESO=S(=O)(OCCNCCCCCC1CCCCCC1)SCCNCCCCCC1CCCCCC1
InChIInChI=1S/C28H56N2O3S2/c31-35(32,33-25-23-29-21-13-5-11-19-27-15-7-1-2-8-16-27)34-26-24-30-22-14-6-12-20-28-17-9-3-4-10-18-28/h27-30H,1-26H2
InChIKeyDHBLJRHJMSYHHV-UHFFFAOYSA-N
XLogP7.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.90
LogP ≤ 57.22
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 5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane?
The IUPAC name of 5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane (CID 21128135) is 5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane.
What is the SMILES notation for 5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane?
The canonical SMILES for 5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane is O=S(=O)(OCCNCCCCCC1CCCCCC1)SCCNCCCCCC1CCCCCC1.
What is the InChIKey of 5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane?
The InChIKey is DHBLJRHJMSYHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O3S2/c31-35(32,33-25-23-29-21-13-5-11-19-27-15-7-1-2-8-16-27)34-26-24-30-22-14-6-12-20-28-17-9-3-4-10-18-28/h27-30H,1-26H2.
What are the key properties of 5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane?
5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane has a molecular weight of 532.90 g/mol, XLogP of 7.22, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(5-cycloheptylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcycloheptane is sourced from PubChem (CID 21128135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).