[[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide

C37H50BF3N7O7S2+ — CID 154598707

IUPAC[[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCn4cc(C[N+](C)(C)C[B-](F)(F)F)nn4)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C37H49BF3N7O7S2/c1-7-45(8-2)28-11-14-31-34(21-28)55-35-22-29(46(9-3)10-4)12-15-32(35)37(31)33-16-13-30(23-36(33)57(51,52)53)56(49,50)42-17-19-54-20-18-47-24-27(43-44-47)25-48(5,6)26-38(39,40)41/h11-16,21-24,42H,7-10,17-20,25-26H2,1-6H3/p+1
InChIKeyURLGUHOKYMVYDR-UHFFFAOYSA-O
MW836.79 g/mol
LogP4.66
Rot. Bonds19

About [[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide

[[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide (PubChem CID 154598707) has the molecular formula C37H50BF3N7O7S2+ and a molecular weight of 836.79 g/mol. Its IUPAC name is [[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide
PubChem CID154598707
Molecular FormulaC37H50BF3N7O7S2+
Molecular Weight836.79 g/mol
Exact Mass836.33
IUPAC Name[[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCn4cc(C[N+](C)(C)C[B-](F)(F)F)nn4)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C37H49BF3N7O7S2/c1-7-45(8-2)28-11-14-31-34(21-28)55-35-22-29(46(9-3)10-4)12-15-32(35)37(31)33-16-13-30(23-36(33)57(51,52)53)56(49,50)42-17-19-54-20-18-47-24-27(43-44-47)25-48(5,6)26-38(39,40)41/h11-16,21-24,42H,7-10,17-20,25-26H2,1-6H3/p+1
InChIKeyURLGUHOKYMVYDR-UHFFFAOYSA-O
XLogP4.66
TPSA159.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500836.79
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 46877572
[9-[4-(6-aminohexylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 21299341
[9-[4-[2-[2-[2-[2-[4-[[[4-[(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 24951288
[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58445145
[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 87583908
[6-(diethylamino)-9-[4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 132562068
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[2-(2-methylprop-2-enoyloxy)ethylsulfamoyl]benzenesulfonate
CID 177403555
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate
CID 46877569
[6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 163462909
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate
CID 46877571
[9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 132915782
5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 45272112

Frequently Asked Questions

What is the IUPAC name of [[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
The IUPAC name of [[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide (CID 154598707) is [[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide.
What is the SMILES notation for [[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
The canonical SMILES for [[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCn4cc(C[N+](C)(C)C[B-](F)(F)F)nn4)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
The InChIKey is URLGUHOKYMVYDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H49BF3N7O7S2/c1-7-45(8-2)28-11-14-31-34(21-28)55-35-22-29(46(9-3)10-4)12-15-32(35)37(31)33-16-13-30(23-36(33)57(51,52)53)56(49,50)42-17-19-54-20-18-47-24-27(43-44-47)25-48(5,6)26-38(39,40)41/h11-16,21-24,42H,7-10,17-20,25-26H2,1-6H3/p+1.
What are the key properties of [[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
[[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide has a molecular weight of 836.79 g/mol, XLogP of 4.66, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[2-[2-[[4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethoxy]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide is sourced from PubChem (CID 154598707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).