2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium

C35H42F3N4O7S2+ — CID 130377511

IUPAC2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)NS(=O)(=O)C(F)(F)F)c3cc/c(=[N+](\CC)CCOC(=O)NC4CCCCC4)cc-3oc2c1
InChIInChI=1S/C35H41F3N4O7S2/c1-4-41(5-2)25-16-18-27-30(22-25)49-31-23-26(42(6-3)20-21-48-34(43)39-24-12-8-7-9-13-24)17-19-28(31)33(27)29-14-10-11-15-32(29)50(44,45)40-51(46,47)35(36,37)38/h10-11,14-19,22-24,40H,4-9,12-13,20-21H2,1-3H3/p+1
InChIKeyFFUBIEBDQSRYRN-UHFFFAOYSA-O
MW751.87 g/mol
LogP6.03
Rot. Bonds12

About 2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium

2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium (PubChem CID 130377511) has the molecular formula C35H42F3N4O7S2+ and a molecular weight of 751.87 g/mol. Its IUPAC name is 2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium.

Molecular Properties

Compound Name2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium
PubChem CID130377511
Molecular FormulaC35H42F3N4O7S2+
Molecular Weight751.87 g/mol
Exact Mass751.24
IUPAC Name2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)NS(=O)(=O)C(F)(F)F)c3cc/c(=[N+](\CC)CCOC(=O)NC4CCCCC4)cc-3oc2c1
InChIInChI=1S/C35H41F3N4O7S2/c1-4-41(5-2)25-16-18-27-30(22-25)49-31-23-26(42(6-3)20-21-48-34(43)39-24-12-8-7-9-13-24)17-19-28(31)33(27)29-14-10-11-15-32(29)50(44,45)40-51(46,47)35(36,37)38/h10-11,14-19,22-24,40H,4-9,12-13,20-21H2,1-3H3/p+1
InChIKeyFFUBIEBDQSRYRN-UHFFFAOYSA-O
XLogP6.03
TPSA138.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.87
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium?
The IUPAC name of 2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium (CID 130377511) is 2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium.
What is the SMILES notation for 2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium?
The canonical SMILES for 2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium is CCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)NS(=O)(=O)C(F)(F)F)c3cc/c(=[N+](\CC)CCOC(=O)NC4CCCCC4)cc-3oc2c1.
What is the InChIKey of 2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium?
The InChIKey is FFUBIEBDQSRYRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H41F3N4O7S2/c1-4-41(5-2)25-16-18-27-30(22-25)49-31-23-26(42(6-3)20-21-48-34(43)39-24-12-8-7-9-13-24)17-19-28(31)33(27)29-14-10-11-15-32(29)50(44,45)40-51(46,47)35(36,37)38/h10-11,14-19,22-24,40H,4-9,12-13,20-21H2,1-3H3/p+1.
What are the key properties of 2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium?
2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium has a molecular weight of 751.87 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium is sourced from PubChem (CID 130377511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).