2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate

C19H15N3O4S — CID 59576217

IUPAC2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate
SMILESN/[NH+]=c1\ccc2c(-c3ccccc3S(=O)(=O)[O-])c3ccc(N)cc3oc-2c1
InChIInChI=1S/C19H15N3O4S/c20-11-5-7-13-16(9-11)26-17-10-12(22-21)6-8-14(17)19(13)15-3-1-2-4-18(15)27(23,24)25/h1-10H,20-21H2,(H,23,24,25)/b22-12+
InChIKeyNYANYUALCIGJER-WSDLNYQXSA-N
MW381.41 g/mol
LogP0.55
Rot. Bonds2

About 2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate

2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate (PubChem CID 59576217) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate.

Molecular Properties

Compound Name2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate
PubChem CID59576217
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate
SMILESN/[NH+]=c1\ccc2c(-c3ccccc3S(=O)(=O)[O-])c3ccc(N)cc3oc-2c1
InChIInChI=1S/C19H15N3O4S/c20-11-5-7-13-16(9-11)26-17-10-12(22-21)6-8-14(17)19(13)15-3-1-2-4-18(15)27(23,24)25/h1-10H,20-21H2,(H,23,24,25)/b22-12+
InChIKeyNYANYUALCIGJER-WSDLNYQXSA-N
XLogP0.55
TPSA136.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate
CID 59576177
2-[(3Z)-3-aminoazaniumylidene-6-(hydroxymethyl)xanthen-9-yl]benzenesulfonate
CID 140732068
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate
CID 53384586
4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate
CID 147201929
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate
CID 140761020
[9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium
CID 91083602
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
2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate
CID 140877198
[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium
CID 123579874
(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium
CID 162451284

Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate?
The IUPAC name of 2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate (CID 59576217) is 2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate.
What is the SMILES notation for 2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate?
The canonical SMILES for 2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate is N/[NH+]=c1\ccc2c(-c3ccccc3S(=O)(=O)[O-])c3ccc(N)cc3oc-2c1.
What is the InChIKey of 2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate?
The InChIKey is NYANYUALCIGJER-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H15N3O4S/c20-11-5-7-13-16(9-11)26-17-10-12(22-21)6-8-14(17)19(13)15-3-1-2-4-18(15)27(23,24)25/h1-10H,20-21H2,(H,23,24,25)/b22-12+.
What are the key properties of 2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate?
2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate has a molecular weight of 381.41 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 59576217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).