2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate

C35H44FN6O8PS2 — CID 46877571

IUPAC2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCc4cn(CCCCP(=O)(F)OC)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C35H44FN6O8PS2/c1-6-40(7-2)26-12-15-29-32(20-26)50-33-21-27(41(8-3)9-4)13-16-30(33)35(29)31-17-14-28(22-34(31)53(46,47)48)52(44,45)37-23-25-24-42(39-38-25)18-10-11-19-51(36,43)49-5/h12-17,20-22,24,37H,6-11,18-19,23H2,1-5H3
InChIKeyMDVAJVZQHDPYHR-UHFFFAOYSA-N
MW790.88 g/mol
LogP5.43
Rot. Bonds17

About 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate

2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate (PubChem CID 46877571) has the molecular formula C35H44FN6O8PS2 and a molecular weight of 790.88 g/mol. Its IUPAC name is 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate.

Molecular Properties

Compound Name2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate
PubChem CID46877571
Molecular FormulaC35H44FN6O8PS2
Molecular Weight790.88 g/mol
Exact Mass790.24
IUPAC Name2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCc4cn(CCCCP(=O)(F)OC)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C35H44FN6O8PS2/c1-6-40(7-2)26-12-15-29-32(20-26)50-33-21-27(41(8-3)9-4)13-16-30(33)35(29)31-17-14-28(22-34(31)53(46,47)48)52(44,45)37-23-25-24-42(39-38-25)18-10-11-19-51(36,43)49-5/h12-17,20-22,24,37H,6-11,18-19,23H2,1-5H3
InChIKeyMDVAJVZQHDPYHR-UHFFFAOYSA-N
XLogP5.43
TPSA179.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.88
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate?
The IUPAC name of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate (CID 46877571) is 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate.
What is the SMILES notation for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate?
The canonical SMILES for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCc4cn(CCCCP(=O)(F)OC)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate?
The InChIKey is MDVAJVZQHDPYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN6O8PS2/c1-6-40(7-2)26-12-15-29-32(20-26)50-33-21-27(41(8-3)9-4)13-16-30(33)35(29)31-17-14-28(22-34(31)53(46,47)48)52(44,45)37-23-25-24-42(39-38-25)18-10-11-19-51(36,43)49-5/h12-17,20-22,24,37H,6-11,18-19,23H2,1-5H3.
What are the key properties of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate?
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate has a molecular weight of 790.88 g/mol, XLogP of 5.43, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate is sourced from PubChem (CID 46877571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).