1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate

C11H6N5O3S- — CID 140885579

IUPAC1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1)c[n+]1[n-]c3nccnc3n21
InChIInChI=1S/C11H7N5O3S/c17-20(18,19)8-1-2-9-7(5-8)6-15-14-10-11(16(9)15)13-4-3-12-10/h1-6H,(H,17,18,19)/p-1
InChIKeyJXVOFDJVKNLKQW-UHFFFAOYSA-M
MW288.27 g/mol
LogP-0.52
Rot. Bonds1

About 1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate

1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate (PubChem CID 140885579) has the molecular formula C11H6N5O3S- and a molecular weight of 288.27 g/mol. Its IUPAC name is 1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate.

Molecular Properties

Compound Name1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate
PubChem CID140885579
Molecular FormulaC11H6N5O3S-
Molecular Weight288.27 g/mol
Exact Mass288.02
IUPAC Name1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1)c[n+]1[n-]c3nccnc3n21
InChIInChI=1S/C11H7N5O3S/c17-20(18,19)8-1-2-9-7(5-8)6-15-14-10-11(16(9)15)13-4-3-12-10/h1-6H,(H,17,18,19)/p-1
InChIKeyJXVOFDJVKNLKQW-UHFFFAOYSA-M
XLogP-0.52
TPSA105.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate with MolForge

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Related Compounds

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6,7-diiodonaphthalene-2-sulfonate
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bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate
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sodium 6-ethylnaphthalene-2-sulfonate
CID 101315129
potassium 6,7-dimethylnaphthalene-2-sulfonate
CID 101323807
potassium 6-hydroxynaphthalene-2-sulfonate
CID 23677963
sodium 7-hydroxynaphthalene-2-sulfonate
CID 23667647

Frequently Asked Questions

What is the IUPAC name of 1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate?
The IUPAC name of 1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate (CID 140885579) is 1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate.
What is the SMILES notation for 1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate?
The canonical SMILES for 1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate is O=S(=O)([O-])c1ccc2c(c1)c[n+]1[n-]c3nccnc3n21.
What is the InChIKey of 1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate?
The InChIKey is JXVOFDJVKNLKQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7N5O3S/c17-20(18,19)8-1-2-9-7(5-8)6-15-14-10-11(16(9)15)13-4-3-12-10/h1-6H,(H,17,18,19)/p-1.
What are the key properties of 1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate?
1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate has a molecular weight of 288.27 g/mol, XLogP of -0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate is sourced from PubChem (CID 140885579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).