sodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate

C20H23N4NaO4S — CID 121235217

IUPACsodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate
SMILESO.O=S(=O)([O-])c1ccccc1NCCN(Cc1ccccn1)Cc1ccccn1.[Na+]
InChIInChI=1S/C20H22N4O3S.Na.H2O/c25-28(26,27)20-10-2-1-9-19(20)23-13-14-24(15-17-7-3-5-11-21-17)16-18-8-4-6-12-22-18;;/h1-12,23H,13-16H2,(H,25,26,27);;1H2/q;+1;/p-1
InChIKeyWLANJUISIGRJQY-UHFFFAOYSA-M
MW438.49 g/mol
LogP-1.33
Rot. Bonds9

About sodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate

sodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate (PubChem CID 121235217) has the molecular formula C20H23N4NaO4S and a molecular weight of 438.49 g/mol. Its IUPAC name is sodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate.

Molecular Properties

Compound Namesodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate
PubChem CID121235217
Molecular FormulaC20H23N4NaO4S
Molecular Weight438.49 g/mol
Exact Mass438.13
IUPAC Namesodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate
SMILESO.O=S(=O)([O-])c1ccccc1NCCN(Cc1ccccn1)Cc1ccccn1.[Na+]
InChIInChI=1S/C20H22N4O3S.Na.H2O/c25-28(26,27)20-10-2-1-9-19(20)23-13-14-24(15-17-7-3-5-11-21-17)16-18-8-4-6-12-22-18;;/h1-12,23H,13-16H2,(H,25,26,27);;1H2/q;+1;/p-1
InChIKeyWLANJUISIGRJQY-UHFFFAOYSA-M
XLogP-1.33
TPSA129.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate?
The IUPAC name of sodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate (CID 121235217) is sodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate.
What is the SMILES notation for sodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate?
The canonical SMILES for sodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate is O.O=S(=O)([O-])c1ccccc1NCCN(Cc1ccccn1)Cc1ccccn1.[Na+].
What is the InChIKey of sodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate?
The InChIKey is WLANJUISIGRJQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N4O3S.Na.H2O/c25-28(26,27)20-10-2-1-9-19(20)23-13-14-24(15-17-7-3-5-11-21-17)16-18-8-4-6-12-22-18;;/h1-12,23H,13-16H2,(H,25,26,27);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate?
sodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate has a molecular weight of 438.49 g/mol, XLogP of -1.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]benzenesulfonate;hydrate is sourced from PubChem (CID 121235217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).