6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane

C28H56N2O3S2 — CID 21128131

IUPAC6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane
SMILESO=S(=O)(OCCNCCCCCCC1CCCCC1)SCCNCCCCCCC1CCCCC1
InChIInChI=1S/C28H56N2O3S2/c31-35(32,33-25-23-29-21-13-3-1-7-15-27-17-9-5-10-18-27)34-26-24-30-22-14-4-2-8-16-28-19-11-6-12-20-28/h27-30H,1-26H2
InChIKeyPEIXNUYPKJFEIU-UHFFFAOYSA-N
MW532.90 g/mol
LogP7.22
Rot. Bonds22

About 6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane

6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane (PubChem CID 21128131) has the molecular formula C28H56N2O3S2 and a molecular weight of 532.90 g/mol. Its IUPAC name is 6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane.

Molecular Properties

Compound Name6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane
PubChem CID21128131
Molecular FormulaC28H56N2O3S2
Molecular Weight532.90 g/mol
Exact Mass532.37
IUPAC Name6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane
SMILESO=S(=O)(OCCNCCCCCCC1CCCCC1)SCCNCCCCCCC1CCCCC1
InChIInChI=1S/C28H56N2O3S2/c31-35(32,33-25-23-29-21-13-3-1-7-15-27-17-9-5-10-18-27)34-26-24-30-22-14-4-2-8-16-28-19-11-6-12-20-28/h27-30H,1-26H2
InChIKeyPEIXNUYPKJFEIU-UHFFFAOYSA-N
XLogP7.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
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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Related Compounds

5-[2-[2-(5-Cyclohexylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclohexane
CID 21117158
1-Methyl-4-[4-[2-[2-[4-(4-methylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane
CID 21117159
4-[2-[2-(4-Cyclohexylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcyclohexane
CID 21117535
5-[2-[2-(5-Cyclobutylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclobutane
CID 21127972
[2-[2-(Cyclohexylmethylamino)ethylsulfanylsulfonyloxy]ethylamino]methylcyclohexane
CID 21128118
2-[2-[2-(2-Cyclohexylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcyclohexane
CID 21128119
3-[2-[2-(3-Cyclohexylpropylamino)ethylsulfanylsulfonyloxy]ethylamino]propylcyclohexane
CID 21128121
2-[2-[2-(2-Cycloheptylethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethylcycloheptane
CID 21128122
5-[2-[2-(5-Cyclopentylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylcyclopentane
CID 21128125
1-Methyl-3-[4-[2-[2-[4-(3-methylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane
CID 21128126
[(2S)-1-[2-[2-[[(2S)-2-cyclohexylpentyl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentan-2-yl]cyclohexane
CID 21128127
4-[2-[2-(4-Cycloheptylbutylamino)ethylsulfanylsulfonyloxy]ethylamino]butylcycloheptane
CID 21128128

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane?
The IUPAC name of 6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane (CID 21128131) is 6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane.
What is the SMILES notation for 6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane?
The canonical SMILES for 6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane is O=S(=O)(OCCNCCCCCCC1CCCCC1)SCCNCCCCCCC1CCCCC1.
What is the InChIKey of 6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane?
The InChIKey is PEIXNUYPKJFEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O3S2/c31-35(32,33-25-23-29-21-13-3-1-7-15-27-17-9-5-10-18-27)34-26-24-30-22-14-4-2-8-16-28-19-11-6-12-20-28/h27-30H,1-26H2.
What are the key properties of 6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane?
6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane has a molecular weight of 532.90 g/mol, XLogP of 7.22, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(6-cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane is sourced from PubChem (CID 21128131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).