2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid

C10H16N4O6P2 — CID 58175885

IUPAC2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCn1ccnc1-c1nccn1CCP(=O)(O)O
InChIInChI=1S/C10H16N4O6P2/c15-21(16,17)7-5-13-3-1-11-9(13)10-12-2-4-14(10)6-8-22(18,19)20/h1-4H,5-8H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyXBNDBMMLDLXQNT-UHFFFAOYSA-N
MW350.21 g/mol
LogP0.10
Rot. Bonds7

About 2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid

2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid (PubChem CID 58175885) has the molecular formula C10H16N4O6P2 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid
PubChem CID58175885
Molecular FormulaC10H16N4O6P2
Molecular Weight350.21 g/mol
Exact Mass350.05
IUPAC Name2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCn1ccnc1-c1nccn1CCP(=O)(O)O
InChIInChI=1S/C10H16N4O6P2/c15-21(16,17)7-5-13-3-1-11-9(13)10-12-2-4-14(10)6-8-22(18,19)20/h1-4H,5-8H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyXBNDBMMLDLXQNT-UHFFFAOYSA-N
XLogP0.10
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
CID 10730724
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CID 56889384
N-methyl-2-[2-(1-propylimidazol-2-yl)imidazol-1-yl]ethanesulfonamide
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CID 82558989
1-(2-azidoethyl)-2-(1-methylimidazol-2-yl)imidazole
CID 162702986
[1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid
CID 123747026
1-(2-methoxyethyl)-3-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]urea
CID 90589073
2-(2-phenylimidazol-1-yl)acetic acid
CID 3145945
2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
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2-(2-methylimidazol-1-yl)acetic acid;zinc
CID 175370537

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid (CID 58175885) is 2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid is O=P(O)(O)CCn1ccnc1-c1nccn1CCP(=O)(O)O.
What is the InChIKey of 2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid?
The InChIKey is XBNDBMMLDLXQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O6P2/c15-21(16,17)7-5-13-3-1-11-9(13)10-12-2-4-14(10)6-8-22(18,19)20/h1-4H,5-8H2,(H2,15,16,17)(H2,18,19,20).
What are the key properties of 2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid?
2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid has a molecular weight of 350.21 g/mol, XLogP of 0.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-phosphonoethyl)imidazol-2-yl]imidazol-1-yl]ethylphosphonic acid is sourced from PubChem (CID 58175885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).