[2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid

C9H18N2O7P2 — CID 19766363

IUPAC[2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid
SMILESCc1nccn1C(C)COCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H18N2O7P2/c1-7(11-4-3-10-8(11)2)5-18-6-9(19(12,13)14)20(15,16)17/h3-4,7,9H,5-6H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyBKAUHIRBQWQRFH-UHFFFAOYSA-N
MW328.20 g/mol
LogP0.45
Rot. Bonds7

About [2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid

[2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid (PubChem CID 19766363) has the molecular formula C9H18N2O7P2 and a molecular weight of 328.20 g/mol. Its IUPAC name is [2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid
PubChem CID19766363
Molecular FormulaC9H18N2O7P2
Molecular Weight328.20 g/mol
Exact Mass328.06
IUPAC Name[2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid
SMILESCc1nccn1C(C)COCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H18N2O7P2/c1-7(11-4-3-10-8(11)2)5-18-6-9(19(12,13)14)20(15,16)17/h3-4,7,9H,5-6H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyBKAUHIRBQWQRFH-UHFFFAOYSA-N
XLogP0.45
TPSA142.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid (CID 19766363) is [2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid is Cc1nccn1C(C)COCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid?
The InChIKey is BKAUHIRBQWQRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O7P2/c1-7(11-4-3-10-8(11)2)5-18-6-9(19(12,13)14)20(15,16)17/h3-4,7,9H,5-6H2,1-2H3,(H2,12,13,14)(H2,15,16,17).
What are the key properties of [2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid?
[2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid has a molecular weight of 328.20 g/mol, XLogP of 0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 19766363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).