3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane

C18H36N2O3S2 — CID 21128117

IUPAC3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane
SMILESO=S(=O)(OCCNCCCC1CCC1)SCCNCCCC1CCC1
InChIInChI=1S/C18H36N2O3S2/c21-25(22,23-15-13-19-11-3-9-17-5-1-6-17)24-16-14-20-12-4-10-18-7-2-8-18/h17-20H,1-16H2
InChIKeyVKLOOHAKMSRLQJ-UHFFFAOYSA-N
MW392.63 g/mol
LogP3.32
Rot. Bonds16

About 3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane

3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane (PubChem CID 21128117) has the molecular formula C18H36N2O3S2 and a molecular weight of 392.63 g/mol. Its IUPAC name is 3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane.

Molecular Properties

Compound Name3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane
PubChem CID21128117
Molecular FormulaC18H36N2O3S2
Molecular Weight392.63 g/mol
Exact Mass392.22
IUPAC Name3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane
SMILESO=S(=O)(OCCNCCCC1CCC1)SCCNCCCC1CCC1
InChIInChI=1S/C18H36N2O3S2/c21-25(22,23-15-13-19-11-3-9-17-5-1-6-17)24-16-14-20-12-4-10-18-7-2-8-18/h17-20H,1-16H2
InChIKeyVKLOOHAKMSRLQJ-UHFFFAOYSA-N
XLogP3.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.63
LogP ≤ 53.32
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 3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane?
The IUPAC name of 3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane (CID 21128117) is 3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane.
What is the SMILES notation for 3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane?
The canonical SMILES for 3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane is O=S(=O)(OCCNCCCC1CCC1)SCCNCCCC1CCC1.
What is the InChIKey of 3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane?
The InChIKey is VKLOOHAKMSRLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O3S2/c21-25(22,23-15-13-19-11-3-9-17-5-1-6-17)24-16-14-20-12-4-10-18-7-2-8-18/h17-20H,1-16H2.
What are the key properties of 3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane?
3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane has a molecular weight of 392.63 g/mol, XLogP of 3.32, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-cyclobutylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclobutane is sourced from PubChem (CID 21128117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).