2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid

C8H13N2O6PS — CID 18936084

IUPAC2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid
SMILESCN(CC(P(=O)(O)O)S(=O)(=O)O)c1ccccn1
InChIInChI=1S/C8H13N2O6PS/c1-10(7-4-2-3-5-9-7)6-8(17(11,12)13)18(14,15)16/h2-5,8H,6H2,1H3,(H2,11,12,13)(H,14,15,16)
InChIKeyDNRQQOALZSNDHK-UHFFFAOYSA-N
MW296.24 g/mol
LogP-0.09
Rot. Bonds5

About 2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid

2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid (PubChem CID 18936084) has the molecular formula C8H13N2O6PS and a molecular weight of 296.24 g/mol. Its IUPAC name is 2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid.

Molecular Properties

Compound Name2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid
PubChem CID18936084
Molecular FormulaC8H13N2O6PS
Molecular Weight296.24 g/mol
Exact Mass296.02
IUPAC Name2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid
SMILESCN(CC(P(=O)(O)O)S(=O)(=O)O)c1ccccn1
InChIInChI=1S/C8H13N2O6PS/c1-10(7-4-2-3-5-9-7)6-8(17(11,12)13)18(14,15)16/h2-5,8H,6H2,1H3,(H2,11,12,13)(H,14,15,16)
InChIKeyDNRQQOALZSNDHK-UHFFFAOYSA-N
XLogP-0.09
TPSA128.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(pyridin-2-yl)amino]acetic acid;hydrochloride
CID 71627035
N-ethyl-N-methylpyridin-2-amine;hydrochloride
CID 175013921
methyl 2-[[methyl(pyridin-2-yl)amino]methyl]butanoate
CID 115253091
3-[methyl(pyridin-2-yl)amino]propan-1-ol
CID 57466357
N'-methyl-N,N,N',1-tetrapyridin-2-ylethane-1,2-diamine
CID 175404496
2-ethyl-N'-methyl-N'-pyridin-2-ylpropane-1,3-diamine
CID 115251395
N-methyl-N-propylpyridin-2-amine;hydrochloride
CID 69422308
4-[methyl(pyridin-2-yl)amino]butan-1-ol
CID 115217548
3-methyl-2-[[methyl(pyridin-2-yl)amino]methyl]butanenitrile
CID 115254408
ethane;N'-methyl-N'-pyridin-2-ylmethanediamine
CID 91614077
N-methyl-N-pyridin-2-ylpropane-2-sulfonamide
CID 64586520
2-[methyl(sulfamoyl)amino]pyridine
CID 112686069

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid?
The IUPAC name of 2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid (CID 18936084) is 2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid.
What is the SMILES notation for 2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid?
The canonical SMILES for 2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid is CN(CC(P(=O)(O)O)S(=O)(=O)O)c1ccccn1.
What is the InChIKey of 2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid?
The InChIKey is DNRQQOALZSNDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O6PS/c1-10(7-4-2-3-5-9-7)6-8(17(11,12)13)18(14,15)16/h2-5,8H,6H2,1H3,(H2,11,12,13)(H,14,15,16).
What are the key properties of 2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid?
2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid has a molecular weight of 296.24 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid is sourced from PubChem (CID 18936084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).