8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane

C30H60N2O3S2 — CID 21128136

IUPAC8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane
SMILESO=S(=O)(OCCNCCCCCCCCC1CCCC1)SCCNCCCCCCCCC1CCCC1
InChIInChI=1S/C30H60N2O3S2/c33-37(34,35-27-25-31-23-15-7-3-1-5-9-17-29-19-11-12-20-29)36-28-26-32-24-16-8-4-2-6-10-18-30-21-13-14-22-30/h29-32H,1-28H2
InChIKeyHPWWOEMGAZYTCX-UHFFFAOYSA-N
MW560.96 g/mol
LogP8.00
Rot. Bonds26

About 8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane

8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane (PubChem CID 21128136) has the molecular formula C30H60N2O3S2 and a molecular weight of 560.96 g/mol. Its IUPAC name is 8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane.

Molecular Properties

Compound Name8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane
PubChem CID21128136
Molecular FormulaC30H60N2O3S2
Molecular Weight560.96 g/mol
Exact Mass560.40
IUPAC Name8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane
SMILESO=S(=O)(OCCNCCCCCCCCC1CCCC1)SCCNCCCCCCCCC1CCCC1
InChIInChI=1S/C30H60N2O3S2/c33-37(34,35-27-25-31-23-15-7-3-1-5-9-17-29-19-11-12-20-29)36-28-26-32-24-16-8-4-2-6-10-18-30-21-13-14-22-30/h29-32H,1-28H2
InChIKeyHPWWOEMGAZYTCX-UHFFFAOYSA-N
XLogP8.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.96
LogP ≤ 58.00
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 8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane?
The IUPAC name of 8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane (CID 21128136) is 8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane.
What is the SMILES notation for 8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane?
The canonical SMILES for 8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane is O=S(=O)(OCCNCCCCCCCCC1CCCC1)SCCNCCCCCCCCC1CCCC1.
What is the InChIKey of 8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane?
The InChIKey is HPWWOEMGAZYTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N2O3S2/c33-37(34,35-27-25-31-23-15-7-3-1-5-9-17-29-19-11-12-20-29)36-28-26-32-24-16-8-4-2-6-10-18-30-21-13-14-22-30/h29-32H,1-28H2.
What are the key properties of 8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane?
8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane has a molecular weight of 560.96 g/mol, XLogP of 8.00, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-(8-cyclopentyloctylamino)ethylsulfanylsulfonyloxy]ethylamino]octylcyclopentane is sourced from PubChem (CID 21128136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).