2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate

C18H17N4O3S- — CID 101165609

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate
SMILESO=S(=O)([O-])c1ccnc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C18H18N4O3S/c23-26(24,25)18-7-10-21-17(11-18)14-22(12-15-5-1-3-8-19-15)13-16-6-2-4-9-20-16/h1-11H,12-14H2,(H,23,24,25)/p-1
InChIKeyMEMKVCOCPLPIPP-UHFFFAOYSA-M
MW369.43 g/mol
LogP1.98
Rot. Bonds7

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate

2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate (PubChem CID 101165609) has the molecular formula C18H17N4O3S- and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate
PubChem CID101165609
Molecular FormulaC18H17N4O3S-
Molecular Weight369.43 g/mol
Exact Mass369.10
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate
SMILESO=S(=O)([O-])c1ccnc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C18H18N4O3S/c23-26(24,25)18-7-10-21-17(11-18)14-22(12-15-5-1-3-8-19-15)13-16-6-2-4-9-20-16/h1-11H,12-14H2,(H,23,24,25)/p-1
InChIKeyMEMKVCOCPLPIPP-UHFFFAOYSA-M
XLogP1.98
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 102272513
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide
CID 139129489
2-hydrazinyl-N-methyl-N-(pyridin-2-ylmethyl)pyridine-4-sulfonamide
CID 61004828
bis(manganese(3+));bis(oxygen(2-));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide)
CID 139036841
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287
2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139162848
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
3,5-dimethyl-N,N-bis(pyridin-2-ylmethyl)benzenesulfonamide
CID 102189251
1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine
CID 57459973

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate (CID 101165609) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate is O=S(=O)([O-])c1ccnc(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate?
The InChIKey is MEMKVCOCPLPIPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N4O3S/c23-26(24,25)18-7-10-21-17(11-18)14-22(12-15-5-1-3-8-19-15)13-16-6-2-4-9-20-16/h1-11H,12-14H2,(H,23,24,25)/p-1.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate has a molecular weight of 369.43 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate is sourced from PubChem (CID 101165609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).