sodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate

C20H17N4NaO3S — CID 139238909

IUPACsodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate
SMILESC/C(=N\c1ccc(/N=C(\C)c2ccccn2)c(S(=O)(=O)[O-])c1)c1ccccn1.[Na+]
InChIInChI=1S/C20H18N4O3S.Na/c1-14(17-7-3-5-11-21-17)23-16-9-10-19(20(13-16)28(25,26)27)24-15(2)18-8-4-6-12-22-18;/h3-13H,1-2H3,(H,25,26,27);/q;+1/p-1/b23-14+,24-15+;
InChIKeyTVZAZZMAVNIPTF-YIUQPEDESA-M
MW416.44 g/mol
LogP0.67
Rot. Bonds5

About sodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate

sodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate (PubChem CID 139238909) has the molecular formula C20H17N4NaO3S and a molecular weight of 416.44 g/mol. Its IUPAC name is sodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate.

Molecular Properties

Compound Namesodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate
PubChem CID139238909
Molecular FormulaC20H17N4NaO3S
Molecular Weight416.44 g/mol
Exact Mass416.09
IUPAC Namesodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate
SMILESC/C(=N\c1ccc(/N=C(\C)c2ccccn2)c(S(=O)(=O)[O-])c1)c1ccccn1.[Na+]
InChIInChI=1S/C20H18N4O3S.Na/c1-14(17-7-3-5-11-21-17)23-16-9-10-19(20(13-16)28(25,26)27)24-15(2)18-8-4-6-12-22-18;/h3-13H,1-2H3,(H,25,26,27);/q;+1/p-1/b23-14+,24-15+;
InChIKeyTVZAZZMAVNIPTF-YIUQPEDESA-M
XLogP0.67
TPSA107.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate?
The IUPAC name of sodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate (CID 139238909) is sodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate.
What is the SMILES notation for sodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate?
The canonical SMILES for sodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate is C/C(=N\c1ccc(/N=C(\C)c2ccccn2)c(S(=O)(=O)[O-])c1)c1ccccn1.[Na+].
What is the InChIKey of sodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate?
The InChIKey is TVZAZZMAVNIPTF-YIUQPEDESA-M. The full InChI is InChI=1S/C20H18N4O3S.Na/c1-14(17-7-3-5-11-21-17)23-16-9-10-19(20(13-16)28(25,26)27)24-15(2)18-8-4-6-12-22-18;/h3-13H,1-2H3,(H,25,26,27);/q;+1/p-1/b23-14+,24-15+;.
What are the key properties of sodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate?
sodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate has a molecular weight of 416.44 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonate is sourced from PubChem (CID 139238909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).