7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane

C28H56N2O3S2 — CID 21128130

IUPAC7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane
SMILESO=S(=O)(OCCNCCCCCCCC1CCCC1)SCCNCCCCCCCC1CCCC1
InChIInChI=1S/C28H56N2O3S2/c31-35(32,33-25-23-29-21-13-5-1-3-7-15-27-17-9-10-18-27)34-26-24-30-22-14-6-2-4-8-16-28-19-11-12-20-28/h27-30H,1-26H2
InChIKeyYKGPVKVPAZFRRO-UHFFFAOYSA-N
MW532.90 g/mol
LogP7.22
Rot. Bonds24

About 7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane

7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane (PubChem CID 21128130) has the molecular formula C28H56N2O3S2 and a molecular weight of 532.90 g/mol. Its IUPAC name is 7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane.

Molecular Properties

Compound Name7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane
PubChem CID21128130
Molecular FormulaC28H56N2O3S2
Molecular Weight532.90 g/mol
Exact Mass532.37
IUPAC Name7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane
SMILESO=S(=O)(OCCNCCCCCCCC1CCCC1)SCCNCCCCCCCC1CCCC1
InChIInChI=1S/C28H56N2O3S2/c31-35(32,33-25-23-29-21-13-5-1-3-7-15-27-17-9-10-18-27)34-26-24-30-22-14-6-2-4-8-16-28-19-11-12-20-28/h27-30H,1-26H2
InChIKeyYKGPVKVPAZFRRO-UHFFFAOYSA-N
XLogP7.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
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 7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane?
The IUPAC name of 7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane (CID 21128130) is 7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane.
What is the SMILES notation for 7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane?
The canonical SMILES for 7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane is O=S(=O)(OCCNCCCCCCCC1CCCC1)SCCNCCCCCCCC1CCCC1.
What is the InChIKey of 7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane?
The InChIKey is YKGPVKVPAZFRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O3S2/c31-35(32,33-25-23-29-21-13-5-1-3-7-15-27-17-9-10-18-27)34-26-24-30-22-14-6-2-4-8-16-28-19-11-12-20-28/h27-30H,1-26H2.
What are the key properties of 7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane?
7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane has a molecular weight of 532.90 g/mol, XLogP of 7.22, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(7-cyclopentylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcyclopentane is sourced from PubChem (CID 21128130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).