2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate

C20H16N2O5S — CID 59576177

IUPAC2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate
SMILESCOc1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[NH+]\N)cc-3oc2c1
InChIInChI=1S/C20H16N2O5S/c1-26-13-7-9-15-18(11-13)27-17-10-12(22-21)6-8-14(17)20(15)16-4-2-3-5-19(16)28(23,24)25/h2-11H,21H2,1H3,(H,23,24,25)/b22-12+
InChIKeyXJIBYECCGLZVMP-WSDLNYQXSA-N
MW396.42 g/mol
LogP0.97
Rot. Bonds3

About 2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate

2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate (PubChem CID 59576177) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate.

Molecular Properties

Compound Name2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate
PubChem CID59576177
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate
SMILESCOc1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[NH+]\N)cc-3oc2c1
InChIInChI=1S/C20H16N2O5S/c1-26-13-7-9-15-18(11-13)27-17-10-12(22-21)6-8-14(17)20(15)16-4-2-3-5-19(16)28(23,24)25/h2-11H,21H2,1H3,(H,23,24,25)/b22-12+
InChIKeyXJIBYECCGLZVMP-WSDLNYQXSA-N
XLogP0.97
TPSA119.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate
CID 59576217
2-[(3Z)-3-aminoazaniumylidene-6-(hydroxymethyl)xanthen-9-yl]benzenesulfonate
CID 140732068
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate
CID 53384586
9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one
CID 142046036
4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate
CID 147201929
2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 164776762
2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate
CID 140761020
2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
CID 132537744
2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 140926838
2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate
CID 140761001
[9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium
CID 91083602
6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 163631520

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate?
The IUPAC name of 2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate (CID 59576177) is 2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate.
What is the SMILES notation for 2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate?
The canonical SMILES for 2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate is COc1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[NH+]\N)cc-3oc2c1.
What is the InChIKey of 2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate?
The InChIKey is XJIBYECCGLZVMP-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-26-13-7-9-15-18(11-13)27-17-10-12(22-21)6-8-14(17)20(15)16-4-2-3-5-19(16)28(23,24)25/h2-11H,21H2,1H3,(H,23,24,25)/b22-12+.
What are the key properties of 2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate?
2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate has a molecular weight of 396.42 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 59576177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).