1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane

C28H56N2O3S2 — CID 21128132

IUPAC1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane
SMILESCCC1CCC(CCCCNCCOS(=O)(=O)SCCNCCCCC2CCC(CC)CC2)CC1
InChIInChI=1S/C28H56N2O3S2/c1-3-25-11-15-27(16-12-25)9-5-7-19-29-21-23-33-35(31,32)34-24-22-30-20-8-6-10-28-17-13-26(4-2)14-18-28/h25-30H,3-24H2,1-2H3
InChIKeyRQBXROJLBVXQSH-UHFFFAOYSA-N
MW532.90 g/mol
LogP6.93
Rot. Bonds20

About 1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane

1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane (PubChem CID 21128132) has the molecular formula C28H56N2O3S2 and a molecular weight of 532.90 g/mol. Its IUPAC name is 1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane.

Molecular Properties

Compound Name1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane
PubChem CID21128132
Molecular FormulaC28H56N2O3S2
Molecular Weight532.90 g/mol
Exact Mass532.37
IUPAC Name1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane
SMILESCCC1CCC(CCCCNCCOS(=O)(=O)SCCNCCCCC2CCC(CC)CC2)CC1
InChIInChI=1S/C28H56N2O3S2/c1-3-25-11-15-27(16-12-25)9-5-7-19-29-21-23-33-35(31,32)34-24-22-30-20-8-6-10-28-17-13-26(4-2)14-18-28/h25-30H,3-24H2,1-2H3
InChIKeyRQBXROJLBVXQSH-UHFFFAOYSA-N
XLogP6.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.90
LogP ≤ 56.93
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
[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
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
6-[2-[2-(6-Cyclohexylhexylamino)ethylsulfanylsulfonyloxy]ethylamino]hexylcyclohexane
CID 21128131
1-[4-[2-[2-[4-(2,4-Dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-2,4-dimethylcyclohexane
CID 21128133
2-[4-[2-[2-[4-(2,5-Dimethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]-1,4-dimethylcyclohexane
CID 21128134
[(3S)-1-[2-[2-[[(3S)-3-cyclohexylpentyl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentan-3-yl]cyclohexane
CID 21128207

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane?
The IUPAC name of 1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane (CID 21128132) is 1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane.
What is the SMILES notation for 1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane?
The canonical SMILES for 1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane is CCC1CCC(CCCCNCCOS(=O)(=O)SCCNCCCCC2CCC(CC)CC2)CC1.
What is the InChIKey of 1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane?
The InChIKey is RQBXROJLBVXQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O3S2/c1-3-25-11-15-27(16-12-25)9-5-7-19-29-21-23-33-35(31,32)34-24-22-30-20-8-6-10-28-17-13-26(4-2)14-18-28/h25-30H,3-24H2,1-2H3.
What are the key properties of 1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane?
1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane has a molecular weight of 532.90 g/mol, XLogP of 6.93, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane is sourced from PubChem (CID 21128132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).