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

C49H42N2O4S3 — CID 154627275

IUPAC2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate
SMILESCc1ccccc1N(CCSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](/CCSc4ccccc4)c4ccccc4C)cc-3oc2c1
InChIInChI=1S/C49H42N2O4S3/c1-35-15-9-12-22-44(35)50(29-31-56-39-17-5-3-6-18-39)37-25-27-41-46(33-37)55-47-34-38(26-28-42(47)49(41)43-21-11-14-24-48(43)58(52,53)54)51(45-23-13-10-16-36(45)2)30-32-57-40-19-7-4-8-20-40/h3-28,33-34H,29-32H2,1-2H3
InChIKeyBLOUMUUXSCHUBU-UHFFFAOYSA-N
MW819.09 g/mol
LogP11.55
Rot. Bonds13

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

2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate (PubChem CID 154627275) has the molecular formula C49H42N2O4S3 and a molecular weight of 819.09 g/mol. Its IUPAC name is 2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate.

Molecular Properties

Compound Name2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate
PubChem CID154627275
Molecular FormulaC49H42N2O4S3
Molecular Weight819.09 g/mol
Exact Mass818.23
IUPAC Name2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate
SMILESCc1ccccc1N(CCSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](/CCSc4ccccc4)c4ccccc4C)cc-3oc2c1
InChIInChI=1S/C49H42N2O4S3/c1-35-15-9-12-22-44(35)50(29-31-56-39-17-5-3-6-18-39)37-25-27-41-46(33-37)55-47-34-38(26-28-42(47)49(41)43-21-11-14-24-48(43)58(52,53)54)51(45-23-13-10-16-36(45)2)30-32-57-40-19-7-4-8-20-40/h3-28,33-34H,29-32H2,1-2H3
InChIKeyBLOUMUUXSCHUBU-UHFFFAOYSA-N
XLogP11.55
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.09
LogP ≤ 511.55
H-Bond Donors ≤ 50
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-[(3Z)-3-[(2-methylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-methyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate
CID 154627252
[9-[2-(2-ethylhexylsulfamoyl)phenyl]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-3-ylidene]-(2-methylphenyl)-(2-phenylsulfanylethyl)azanium
CID 154627139
2-[(3Z)-3-[(2-butylphenyl)-(phenylsulfanylmethyl)azaniumylidene]-6-[2-butyl-N-(phenylsulfanylmethyl)anilino]xanthen-9-yl]benzenesulfonate
CID 154627183
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-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium
CID 154627310
[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-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 140926838
(2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium
CID 165341966
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate?
The IUPAC name of 2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate (CID 154627275) is 2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate.
What is the SMILES notation for 2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate?
The canonical SMILES for 2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate is Cc1ccccc1N(CCSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](/CCSc4ccccc4)c4ccccc4C)cc-3oc2c1.
What is the InChIKey of 2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate?
The InChIKey is BLOUMUUXSCHUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N2O4S3/c1-35-15-9-12-22-44(35)50(29-31-56-39-17-5-3-6-18-39)37-25-27-41-46(33-37)55-47-34-38(26-28-42(47)49(41)43-21-11-14-24-48(43)58(52,53)54)51(45-23-13-10-16-36(45)2)30-32-57-40-19-7-4-8-20-40/h3-28,33-34H,29-32H2,1-2H3.
What are the key properties of 2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate?
2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate has a molecular weight of 819.09 g/mol, XLogP of 11.55, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 154627275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).