hydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate

C8H16N2O6P2 — CID 71624191

IUPAChydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate
SMILESCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C8H16N2O6P2/c1-2-3-9-4-5-10(7-9)6-8(17(11,12)13)18(14,15)16/h4-5,7-8H,2-3,6H2,1H3,(H3-,11,12,13,14,15,16)
InChIKeyZHGCZVMLHXWWLN-UHFFFAOYSA-N
MW298.17 g/mol
LogP-0.76
Rot. Bonds6

About hydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate

hydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate (PubChem CID 71624191) has the molecular formula C8H16N2O6P2 and a molecular weight of 298.17 g/mol. Its IUPAC name is hydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate
PubChem CID71624191
Molecular FormulaC8H16N2O6P2
Molecular Weight298.17 g/mol
Exact Mass298.05
IUPAC Namehydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate
SMILESCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C8H16N2O6P2/c1-2-3-9-4-5-10(7-9)6-8(17(11,12)13)18(14,15)16/h4-5,7-8H,2-3,6H2,1H3,(H3-,11,12,13,14,15,16)
InChIKeyZHGCZVMLHXWWLN-UHFFFAOYSA-N
XLogP-0.76
TPSA126.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate?
The IUPAC name of hydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate (CID 71624191) is hydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate.
What is the SMILES notation for hydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate?
The canonical SMILES for hydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate is CCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of hydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate?
The InChIKey is ZHGCZVMLHXWWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O6P2/c1-2-3-9-4-5-10(7-9)6-8(17(11,12)13)18(14,15)16/h4-5,7-8H,2-3,6H2,1H3,(H3-,11,12,13,14,15,16).
What are the key properties of hydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate?
hydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate has a molecular weight of 298.17 g/mol, XLogP of -0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate is sourced from PubChem (CID 71624191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).