sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate

C7H10BrNNaO7P2+ — CID 23680015

IUPACsodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate
SMILESO=P([O-])(O)C(O)(C[n+]1cccc(Br)c1)P(=O)(O)O.[Na+]
InChIInChI=1S/C7H10BrNO7P2.Na/c8-6-2-1-3-9(4-6)5-7(10,17(11,12)13)18(14,15)16;/h1-4,10H,5H2,(H3-,11,12,13,14,15,16);/q;+1
InChIKeyMGDSPUUAGFUWJJ-UHFFFAOYSA-N
MW385.00 g/mol
LogP-3.89
Rot. Bonds4

About sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate

sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 23680015) has the molecular formula C7H10BrNNaO7P2+ and a molecular weight of 385.00 g/mol. Its IUPAC name is sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Namesodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID23680015
Molecular FormulaC7H10BrNNaO7P2+
Molecular Weight385.00 g/mol
Exact Mass383.90
IUPAC Namesodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate
SMILESO=P([O-])(O)C(O)(C[n+]1cccc(Br)c1)P(=O)(O)O.[Na+]
InChIInChI=1S/C7H10BrNO7P2.Na/c8-6-2-1-3-9(4-6)5-7(10,17(11,12)13)18(14,15)16;/h1-4,10H,5H2,(H3-,11,12,13,14,15,16);/q;+1
InChIKeyMGDSPUUAGFUWJJ-UHFFFAOYSA-N
XLogP-3.89
TPSA142.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.00
LogP ≤ 5-3.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate
CID 59822041
[2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid
CID 59698334
hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate
CID 59698327
disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate
CID 121350811
carbanide;carbanylium;[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-3-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]-2-phosphonoethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;methane
CID 162272433
carbanide;bis([1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid);bis(hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate);hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-3-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxide
CID 162301466
carbanide;[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid;bis(hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate);hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-3-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]-2-phosphonoethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydrate
CID 162300765
hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate
CID 137349775
sodium hydroxy-(1-hydroxy-1-phosphono-2-pyridin-4-ylethyl)phosphinate
CID 73357608
sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate
CID 45114147
[2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate
CID 165109865
3-bromo-1-butylpyridin-1-ium iodide
CID 139697439

Frequently Asked Questions

What is the IUPAC name of sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate (CID 23680015) is sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate is O=P([O-])(O)C(O)(C[n+]1cccc(Br)c1)P(=O)(O)O.[Na+].
What is the InChIKey of sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is MGDSPUUAGFUWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO7P2.Na/c8-6-2-1-3-9(4-6)5-7(10,17(11,12)13)18(14,15)16;/h1-4,10H,5H2,(H3-,11,12,13,14,15,16);/q;+1.
What are the key properties of sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate?
sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 385.00 g/mol, XLogP of -3.89, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 23680015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).