7-[2-[2-(7-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane

C32H64N2O3S2 — CID 21128137

IUPAC7-[2-[2-(7-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane
SMILESO=S(=O)(OCCNCCCCCCCC1CCCCCC1)SCCNCCCCCCCC1CCCCCC1
InChIInChI=1S/C32H64N2O3S2/c35-39(36,37-29-27-33-25-17-9-1-3-11-19-31-21-13-5-6-14-22-31)38-30-28-34-26-18-10-2-4-12-20-32-23-15-7-8-16-24-32/h31-34H,1-30H2
InChIKeyIYAYDQDMALIHGJ-UHFFFAOYSA-N
MW589.01 g/mol
LogP8.78
Rot. Bonds24

About 7-[2-[2-(7-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane

7-[2-[2-(7-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane (PubChem CID 21128137) has the molecular formula C32H64N2O3S2 and a molecular weight of 589.01 g/mol. Its IUPAC name is 7-[2-[2-(7-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane.

Molecular Properties

Compound Name7-[2-[2-(7-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane
PubChem CID21128137
Molecular FormulaC32H64N2O3S2
Molecular Weight589.01 g/mol
Exact Mass588.44
IUPAC Name7-[2-[2-(7-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane
SMILESO=S(=O)(OCCNCCCCCCCC1CCCCCC1)SCCNCCCCCCCC1CCCCCC1
InChIInChI=1S/C32H64N2O3S2/c35-39(36,37-29-27-33-25-17-9-1-3-11-19-31-21-13-5-6-14-22-31)38-30-28-34-26-18-10-2-4-12-20-32-23-15-7-8-16-24-32/h31-34H,1-30H2
InChIKeyIYAYDQDMALIHGJ-UHFFFAOYSA-N
XLogP8.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.01
LogP ≤ 58.78
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-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane?
The IUPAC name of 7-[2-[2-(7-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane (CID 21128137) is 7-[2-[2-(7-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane.
What is the SMILES notation for 7-[2-[2-(7-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane?
The canonical SMILES for 7-[2-[2-(7-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane is O=S(=O)(OCCNCCCCCCCC1CCCCCC1)SCCNCCCCCCCC1CCCCCC1.
What is the InChIKey of 7-[2-[2-(7-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane?
The InChIKey is IYAYDQDMALIHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64N2O3S2/c35-39(36,37-29-27-33-25-17-9-1-3-11-19-31-21-13-5-6-14-22-31)38-30-28-34-26-18-10-2-4-12-20-32-23-15-7-8-16-24-32/h31-34H,1-30H2.
What are the key properties of 7-[2-[2-(7-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane?
7-[2-[2-(7-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane has a molecular weight of 589.01 g/mol, XLogP of 8.78, 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-cycloheptylheptylamino)ethylsulfanylsulfonyloxy]ethylamino]heptylcycloheptane is sourced from PubChem (CID 21128137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).