About sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate
sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate (PubChem CID 54604819) has the molecular formula C21H16N6NaO12S2+
and a molecular weight of 631.51 g/mol. Its IUPAC name is sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate.
Molecular Properties
| Compound Name | sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate |
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| PubChem CID | 54604819 |
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| Molecular Formula | C21H16N6NaO12S2+ |
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| Molecular Weight | 631.51 g/mol |
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| Exact Mass | 631.02 |
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| IUPAC Name | sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate |
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| SMILES | COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1-n1nc(-c2ccccc2)n[n+]1-c1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC.[Na+] |
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| InChI | InChI=1S/C21H16N6O12S2.Na/c1-38-17-8-15(26(28)29)19(40(32,33)34)10-13(17)24-22-21(12-6-4-3-5-7-12)23-25(24)14-11-20(41(35,36)37)16(27(30)31)9-18(14)39-2;/h3-11H,1-2H3,(H-,32,33,34,35,36,37);/q;+1 |
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| InChIKey | ITBYFWLXDJCILX-UHFFFAOYSA-N |
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| XLogP | -1.80 |
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| TPSA | 250.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 631.51 |
| LogP ≤ 5 | -1.80 |
| H-Bond Donors ≤ 5 | 1 |
| 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-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate?
The IUPAC name of sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate (CID 54604819) is sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate.
What is the SMILES notation for sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate?
The canonical SMILES for sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate is COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1-n1nc(-c2ccccc2)n[n+]1-c1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC.[Na+].
What is the InChIKey of sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate?
The InChIKey is ITBYFWLXDJCILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O12S2.Na/c1-38-17-8-15(26(28)29)19(40(32,33)34)10-13(17)24-22-21(12-6-4-3-5-7-12)23-25(24)14-11-20(41(35,36)37)16(27(30)31)9-18(14)39-2;/h3-11H,1-2H3,(H-,32,33,34,35,36,37);/q;+1.
What are the key properties of sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate?
sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate has a molecular weight of 631.51 g/mol, XLogP of -1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate is sourced from PubChem (CID 54604819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).