2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate

C31H38N2O6S — CID 140926838

IUPAC2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
SMILESCCCCN(CCO)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](\CCO)CCCC)cc-3oc2c1
InChIInChI=1S/C31H38N2O6S/c1-3-5-15-32(17-19-34)23-11-13-25-28(21-23)39-29-22-24(33(18-20-35)16-6-4-2)12-14-26(29)31(25)27-9-7-8-10-30(27)40(36,37)38/h7-14,21-22,34-35H,3-6,15-20H2,1-2H3
InChIKeyRYUGLCLGDLKIME-UHFFFAOYSA-N
MW566.72 g/mol
LogP4.27
Rot. Bonds13

About 2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate

2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate (PubChem CID 140926838) has the molecular formula C31H38N2O6S and a molecular weight of 566.72 g/mol. Its IUPAC name is 2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate.

Molecular Properties

Compound Name2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
PubChem CID140926838
Molecular FormulaC31H38N2O6S
Molecular Weight566.72 g/mol
Exact Mass566.25
IUPAC Name2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
SMILESCCCCN(CCO)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](\CCO)CCCC)cc-3oc2c1
InChIInChI=1S/C31H38N2O6S/c1-3-5-15-32(17-19-34)23-11-13-25-28(21-23)39-29-22-24(33(18-20-35)16-6-4-2)12-14-26(29)31(25)27-9-7-8-10-30(27)40(36,37)38/h7-14,21-22,34-35H,3-6,15-20H2,1-2H3
InChIKeyRYUGLCLGDLKIME-UHFFFAOYSA-N
XLogP4.27
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 154627238
2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate
CID 20760987
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium
CID 164776767
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
CID 164776745
2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate
CID 140760964
trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate
CID 163814099
2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 164776762
[9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium
CID 87584363
ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 130374732
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 58992328
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 2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate?
The IUPAC name of 2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate (CID 140926838) is 2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate.
What is the SMILES notation for 2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate?
The canonical SMILES for 2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate is CCCCN(CCO)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](\CCO)CCCC)cc-3oc2c1.
What is the InChIKey of 2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate?
The InChIKey is RYUGLCLGDLKIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6S/c1-3-5-15-32(17-19-34)23-11-13-25-28(21-23)39-29-22-24(33(18-20-35)16-6-4-2)12-14-26(29)31(25)27-9-7-8-10-30(27)40(36,37)38/h7-14,21-22,34-35H,3-6,15-20H2,1-2H3.
What are the key properties of 2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate?
2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate has a molecular weight of 566.72 g/mol, XLogP of 4.27, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 140926838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).