sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate

C23H22N3NaO8S3 — CID 23682524

IUPACsodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate
SMILESCOc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C23H23N3O8S3.Na/c1-14-12-24-18(15(2)22(14)34-4)13-35(27)23-25-17-11-16(33-3)9-10-19(17)26(23)36(28,29)20-7-5-6-8-21(20)37(30,31)32;/h5-12H,13H2,1-4H3,(H,30,31,32);/q;+1/p-1
InChIKeyLUXXOQUSFDQMIK-UHFFFAOYSA-M
MW587.63 g/mol
LogP-0.48
Rot. Bonds8

About sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate

sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate (PubChem CID 23682524) has the molecular formula C23H22N3NaO8S3 and a molecular weight of 587.63 g/mol. Its IUPAC name is sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate
PubChem CID23682524
Molecular FormulaC23H22N3NaO8S3
Molecular Weight587.63 g/mol
Exact Mass587.05
IUPAC Namesodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate
SMILESCOc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C23H23N3O8S3.Na/c1-14-12-24-18(15(2)22(14)34-4)13-35(27)23-25-17-11-16(33-3)9-10-19(17)26(23)36(28,29)20-7-5-6-8-21(20)37(30,31)32;/h5-12H,13H2,1-4H3,(H,30,31,32);/q;+1/p-1
InChIKeyLUXXOQUSFDQMIK-UHFFFAOYSA-M
XLogP-0.48
TPSA157.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate?
The IUPAC name of sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate (CID 23682524) is sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate.
What is the SMILES notation for sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate?
The canonical SMILES for sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate is COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate?
The InChIKey is LUXXOQUSFDQMIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N3O8S3.Na/c1-14-12-24-18(15(2)22(14)34-4)13-35(27)23-25-17-11-16(33-3)9-10-19(17)26(23)36(28,29)20-7-5-6-8-21(20)37(30,31)32;/h5-12H,13H2,1-4H3,(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate?
sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate has a molecular weight of 587.63 g/mol, XLogP of -0.48, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate is sourced from PubChem (CID 23682524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).