1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane

C26H52N2O5S2 — CID 21127970

IUPAC1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane
SMILESCOC1CCCCC1CCCCNCCOS(=O)(=O)SCCNCCCCC1CCCCC1OC
InChIInChI=1S/C26H52N2O5S2/c1-31-25-15-5-3-11-23(25)13-7-9-17-27-19-21-33-35(29,30)34-22-20-28-18-10-8-14-24-12-4-6-16-26(24)32-2/h23-28H,3-22H2,1-2H3
InChIKeyDBROMZSKDMHFBL-UHFFFAOYSA-N
MW536.85 g/mol
LogP4.91
Rot. Bonds20

About 1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane

1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane (PubChem CID 21127970) has the molecular formula C26H52N2O5S2 and a molecular weight of 536.85 g/mol. Its IUPAC name is 1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane.

Molecular Properties

Compound Name1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane
PubChem CID21127970
Molecular FormulaC26H52N2O5S2
Molecular Weight536.85 g/mol
Exact Mass536.33
IUPAC Name1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane
SMILESCOC1CCCCC1CCCCNCCOS(=O)(=O)SCCNCCCCC1CCCCC1OC
InChIInChI=1S/C26H52N2O5S2/c1-31-25-15-5-3-11-23(25)13-7-9-17-27-19-21-33-35(29,30)34-22-20-28-18-10-8-14-24-12-4-6-16-26(24)32-2/h23-28H,3-22H2,1-2H3
InChIKeyDBROMZSKDMHFBL-UHFFFAOYSA-N
XLogP4.91
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.85
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane?
The IUPAC name of 1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane (CID 21127970) is 1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane.
What is the SMILES notation for 1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane?
The canonical SMILES for 1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane is COC1CCCCC1CCCCNCCOS(=O)(=O)SCCNCCCCC1CCCCC1OC.
What is the InChIKey of 1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane?
The InChIKey is DBROMZSKDMHFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2O5S2/c1-31-25-15-5-3-11-23(25)13-7-9-17-27-19-21-33-35(29,30)34-22-20-28-18-10-8-14-24-12-4-6-16-26(24)32-2/h23-28H,3-22H2,1-2H3.
What are the key properties of 1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane?
1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane has a molecular weight of 536.85 g/mol, XLogP of 4.91, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[4-[2-[2-[4-(2-methoxycyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane is sourced from PubChem (CID 21127970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).