3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate

C19H13N2O7S2- — CID 58978855

IUPAC3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate
SMILESNc1ccc2c(-c3ccccc3)c3ccc(=[NH2+])c(S(=O)(=O)[O-])c-3oc2c1S(=O)(=O)[O-]
InChIInChI=1S/C19H14N2O7S2/c20-13-8-6-11-15(10-4-2-1-3-5-10)12-7-9-14(21)19(30(25,26)27)17(12)28-16(11)18(13)29(22,23)24/h1-9,20H,21H2,(H,22,23,24)(H,25,26,27)/p-1
InChIKeyQCWNZWCWMWZRBD-UHFFFAOYSA-M
MW445.45 g/mol
LogP0.25
Rot. Bonds3

About 3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate

3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate (PubChem CID 58978855) has the molecular formula C19H13N2O7S2- and a molecular weight of 445.45 g/mol. Its IUPAC name is 3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate.

Molecular Properties

Compound Name3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate
PubChem CID58978855
Molecular FormulaC19H13N2O7S2-
Molecular Weight445.45 g/mol
Exact Mass445.02
IUPAC Name3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate
SMILESNc1ccc2c(-c3ccccc3)c3ccc(=[NH2+])c(S(=O)(=O)[O-])c-3oc2c1S(=O)(=O)[O-]
InChIInChI=1S/C19H14N2O7S2/c20-13-8-6-11-15(10-4-2-1-3-5-10)12-7-9-14(21)19(30(25,26)27)17(12)28-16(11)18(13)29(22,23)24/h1-9,20H,21H2,(H,22,23,24)(H,25,26,27)/p-1
InChIKeyQCWNZWCWMWZRBD-UHFFFAOYSA-M
XLogP0.25
TPSA179.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate
CID 155920638
2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one
CID 158118313
[6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 102227067
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)
CID 146673049
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate
CID 135564337
[6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate
CID 158723642
potassium 2-aminonaphthalene-1-sulfonate
CID 23709766
3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
CID 164577302
7-[10-(2,3-diphenyl-1-benzofuran-7-yl)anthracen-9-yl]-2,3-diphenyl-1-benzofuran
CID 58239715
5-aminonaphthalene-2-sulfonate
CID 6994087
2-iodonio-3,4-diphenylpyrene-1-sulfonate
CID 141093677

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate?
The IUPAC name of 3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate (CID 58978855) is 3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate.
What is the SMILES notation for 3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate?
The canonical SMILES for 3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate is Nc1ccc2c(-c3ccccc3)c3ccc(=[NH2+])c(S(=O)(=O)[O-])c-3oc2c1S(=O)(=O)[O-].
What is the InChIKey of 3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate?
The InChIKey is QCWNZWCWMWZRBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14N2O7S2/c20-13-8-6-11-15(10-4-2-1-3-5-10)12-7-9-14(21)19(30(25,26)27)17(12)28-16(11)18(13)29(22,23)24/h1-9,20H,21H2,(H,22,23,24)(H,25,26,27)/p-1.
What are the key properties of 3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate?
3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate has a molecular weight of 445.45 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate is sourced from PubChem (CID 58978855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).