About sodium 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate
sodium 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate (PubChem CID 146673045) has the molecular formula C20H13N6NaO11S2
and a molecular weight of 600.48 g/mol. Its IUPAC name is sodium 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate.
Molecular Properties
| Compound Name | sodium 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate |
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| PubChem CID | 146673045 |
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| Molecular Formula | C20H13N6NaO11S2 |
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| Molecular Weight | 600.48 g/mol |
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| Exact Mass | 600.00 |
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| IUPAC Name | sodium 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate |
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| SMILES | COc1cc([N+](=O)[O-])ccc1-[n+]1nc(-c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])nn1-c1ccc([N+](=O)[O-])cc1.[Na+] |
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| InChI | InChI=1S/C20H14N6O11S2.Na/c1-37-18-10-14(26(29)30)6-9-17(18)24-22-20(21-23(24)12-2-4-13(5-3-12)25(27)28)16-8-7-15(38(31,32)33)11-19(16)39(34,35)36;/h2-11H,1H3,(H-,31,32,33,34,35,36);/q;+1/p-1 |
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| InChIKey | VSIVTUIKYVGDCX-UHFFFAOYSA-M |
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| XLogP | -2.15 |
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| TPSA | 244.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.48 |
| LogP ≤ 5 | -2.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate?
The IUPAC name of sodium 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate (CID 146673045) is sodium 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate.
What is the SMILES notation for sodium 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate?
The canonical SMILES for sodium 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate is COc1cc([N+](=O)[O-])ccc1-[n+]1nc(-c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])nn1-c1ccc([N+](=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate?
The InChIKey is VSIVTUIKYVGDCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14N6O11S2.Na/c1-37-18-10-14(26(29)30)6-9-17(18)24-22-20(21-23(24)12-2-4-13(5-3-12)25(27)28)16-8-7-15(38(31,32)33)11-19(16)39(34,35)36;/h2-11H,1H3,(H-,31,32,33,34,35,36);/q;+1/p-1.
What are the key properties of sodium 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate?
sodium 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate has a molecular weight of 600.48 g/mol, XLogP of -2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate is sourced from PubChem (CID 146673045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).