sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate

C21H15N6NaO12S2 — CID 90661296

IUPACsodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate
SMILESCOc1cc([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+]
InChIInChI=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/p-1
InChIKeyITBYFWLXDJCILX-UHFFFAOYSA-M
MW630.51 g/mol
LogP-2.14
Rot. Bonds9

About sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate

sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate (PubChem CID 90661296) has the molecular formula C21H15N6NaO12S2 and a molecular weight of 630.51 g/mol. Its IUPAC name is sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate
PubChem CID90661296
Molecular FormulaC21H15N6NaO12S2
Molecular Weight630.51 g/mol
Exact Mass630.01
IUPAC Namesodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate
SMILESCOc1cc([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+]
InChIInChI=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/p-1
InChIKeyITBYFWLXDJCILX-UHFFFAOYSA-M
XLogP-2.14
TPSA253.73 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.51
LogP ≤ 5-2.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate?
The IUPAC name of sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate (CID 90661296) is sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate.
What is the SMILES notation for sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate?
The canonical SMILES for sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-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-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate?
The InChIKey is ITBYFWLXDJCILX-UHFFFAOYSA-M. 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/p-1.
What are the key properties of sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate?
sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate has a molecular weight of 630.51 g/mol, XLogP of -2.14, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate is sourced from PubChem (CID 90661296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).