2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate

C53H50N2O4S3 — CID 154627183

IUPAC2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate
SMILESCCCCc1ccccc1N(CSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](/CSc4ccccc4)c4ccccc4CCCC)cc-3oc2c1
InChIInChI=1S/C53H50N2O4S3/c1-3-5-19-39-21-13-16-28-48(39)54(37-60-43-23-9-7-10-24-43)41-31-33-45-50(35-41)59-51-36-42(32-34-46(51)53(45)47-27-15-18-30-52(47)62(56,57)58)55(38-61-44-25-11-8-12-26-44)49-29-17-14-22-40(49)20-6-4-2/h7-18,21-36H,3-6,19-20,37-38H2,1-2H3
InChIKeyGDXHHHAYUIJKFJ-UHFFFAOYSA-N
MW875.19 g/mol
LogP13.54
Rot. Bonds17

About 2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate

2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate (PubChem CID 154627183) has the molecular formula C53H50N2O4S3 and a molecular weight of 875.19 g/mol. Its IUPAC name is 2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate.

Molecular Properties

Compound Name2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate
PubChem CID154627183
Molecular FormulaC53H50N2O4S3
Molecular Weight875.19 g/mol
Exact Mass874.29
IUPAC Name2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate
SMILESCCCCc1ccccc1N(CSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](/CSc4ccccc4)c4ccccc4CCCC)cc-3oc2c1
InChIInChI=1S/C53H50N2O4S3/c1-3-5-19-39-21-13-16-28-48(39)54(37-60-43-23-9-7-10-24-43)41-31-33-45-50(35-41)59-51-36-42(32-34-46(51)53(45)47-27-15-18-30-52(47)62(56,57)58)55(38-61-44-25-11-8-12-26-44)49-29-17-14-22-40(49)20-6-4-2/h7-18,21-36H,3-6,19-20,37-38H2,1-2H3
InChIKeyGDXHHHAYUIJKFJ-UHFFFAOYSA-N
XLogP13.54
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.19
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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Related Compounds

2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate
CID 154627252
2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate
CID 154627275
(2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium
CID 154627310
[9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium
CID 154627139
2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate
CID 140760964
2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 154627238
2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 140926838
[9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium
CID 157278559
[2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium
CID 154627320
phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium
CID 154627296
2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate
CID 140761001
2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 164776762

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate?
The IUPAC name of 2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate (CID 154627183) is 2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate.
What is the SMILES notation for 2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate?
The canonical SMILES for 2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate is CCCCc1ccccc1N(CSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](/CSc4ccccc4)c4ccccc4CCCC)cc-3oc2c1.
What is the InChIKey of 2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate?
The InChIKey is GDXHHHAYUIJKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50N2O4S3/c1-3-5-19-39-21-13-16-28-48(39)54(37-60-43-23-9-7-10-24-43)41-31-33-45-50(35-41)59-51-36-42(32-34-46(51)53(45)47-27-15-18-30-52(47)62(56,57)58)55(38-61-44-25-11-8-12-26-44)49-29-17-14-22-40(49)20-6-4-2/h7-18,21-36H,3-6,19-20,37-38H2,1-2H3.
What are the key properties of 2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate?
2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate has a molecular weight of 875.19 g/mol, XLogP of 13.54, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 154627183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).