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

C47H38N2O4S3 — CID 154627252

IUPAC2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate
SMILESCc1ccccc1N(CSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](/CSc4ccccc4)c4ccccc4C)cc-3oc2c1
InChIInChI=1S/C47H38N2O4S3/c1-33-15-9-12-22-42(33)48(31-54-37-17-5-3-6-18-37)35-25-27-39-44(29-35)53-45-30-36(26-28-40(45)47(39)41-21-11-14-24-46(41)56(50,51)52)49(43-23-13-10-16-34(43)2)32-55-38-19-7-4-8-20-38/h3-30H,31-32H2,1-2H3
InChIKeyJDMVSKRGGNVTEP-UHFFFAOYSA-N
MW791.03 g/mol
LogP11.47
Rot. Bonds11

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

2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate (PubChem CID 154627252) has the molecular formula C47H38N2O4S3 and a molecular weight of 791.03 g/mol. Its IUPAC name is 2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate.

Molecular Properties

Compound Name2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate
PubChem CID154627252
Molecular FormulaC47H38N2O4S3
Molecular Weight791.03 g/mol
Exact Mass790.20
IUPAC Name2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate
SMILESCc1ccccc1N(CSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](/CSc4ccccc4)c4ccccc4C)cc-3oc2c1
InChIInChI=1S/C47H38N2O4S3/c1-33-15-9-12-22-42(33)48(31-54-37-17-5-3-6-18-37)35-25-27-39-44(29-35)53-45-30-36(26-28-40(45)47(39)41-21-11-14-24-46(41)56(50,51)52)49(43-23-13-10-16-34(43)2)32-55-38-19-7-4-8-20-38/h3-30H,31-32H2,1-2H3
InChIKeyJDMVSKRGGNVTEP-UHFFFAOYSA-N
XLogP11.47
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.03
LogP ≤ 511.47
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-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate
CID 154627275
2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate
CID 154627183
(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-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate
CID 140761001
[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
[9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium
CID 157278559
(2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium
CID 165341966
(4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium
CID 121371922

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate?
The IUPAC name of 2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate (CID 154627252) is 2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate.
What is the SMILES notation for 2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate?
The canonical SMILES for 2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate is Cc1ccccc1N(CSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](/CSc4ccccc4)c4ccccc4C)cc-3oc2c1.
What is the InChIKey of 2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate?
The InChIKey is JDMVSKRGGNVTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N2O4S3/c1-33-15-9-12-22-42(33)48(31-54-37-17-5-3-6-18-37)35-25-27-39-44(29-35)53-45-30-36(26-28-40(45)47(39)41-21-11-14-24-46(41)56(50,51)52)49(43-23-13-10-16-34(43)2)32-55-38-19-7-4-8-20-38/h3-30H,31-32H2,1-2H3.
What are the key properties of 2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate?
2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate has a molecular weight of 791.03 g/mol, XLogP of 11.47, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 154627252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).