1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane

C28H56N2O3S2 — CID 21128133

IUPAC1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane
SMILESCC1CCC(CCCCNCCOS(=O)(=O)SCCNCCCCC2CCC(C)CC2C)C(C)C1
InChIInChI=1S/C28H56N2O3S2/c1-23-11-13-27(25(3)21-23)9-5-7-15-29-17-19-33-35(31,32)34-20-18-30-16-8-6-10-28-14-12-24(2)22-26(28)4/h23-30H,5-22H2,1-4H3
InChIKeyNPJUOWCVIAAEHS-UHFFFAOYSA-N
MW532.90 g/mol
LogP6.65
Rot. Bonds18

About 1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane

1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane (PubChem CID 21128133) has the molecular formula C28H56N2O3S2 and a molecular weight of 532.90 g/mol. Its IUPAC name is 1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane.

Molecular Properties

Compound Name1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane
PubChem CID21128133
Molecular FormulaC28H56N2O3S2
Molecular Weight532.90 g/mol
Exact Mass532.37
IUPAC Name1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane
SMILESCC1CCC(CCCCNCCOS(=O)(=O)SCCNCCCCC2CCC(C)CC2C)C(C)C1
InChIInChI=1S/C28H56N2O3S2/c1-23-11-13-27(25(3)21-23)9-5-7-15-29-17-19-33-35(31,32)34-20-18-30-16-8-6-10-28-14-12-24(2)22-26(28)4/h23-30H,5-22H2,1-4H3
InChIKeyNPJUOWCVIAAEHS-UHFFFAOYSA-N
XLogP6.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.90
LogP ≤ 56.65
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 1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane?
The IUPAC name of 1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane (CID 21128133) is 1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane.
What is the SMILES notation for 1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane?
The canonical SMILES for 1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane is CC1CCC(CCCCNCCOS(=O)(=O)SCCNCCCCC2CCC(C)CC2C)C(C)C1.
What is the InChIKey of 1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane?
The InChIKey is NPJUOWCVIAAEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O3S2/c1-23-11-13-27(25(3)21-23)9-5-7-15-29-17-19-33-35(31,32)34-20-18-30-16-8-6-10-28-14-12-24(2)22-26(28)4/h23-30H,5-22H2,1-4H3.
What are the key properties of 1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane?
1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane has a molecular weight of 532.90 g/mol, XLogP of 6.65, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[4-(2,4-dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane is sourced from PubChem (CID 21128133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).