methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate

C9H16N3O5P — CID 58868462

IUPACmethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate
SMILESCOP(=O)([O-])OCCNC(=O)Cn1cc[n+](C)c1
InChIInChI=1S/C9H16N3O5P/c1-11-4-5-12(8-11)7-9(13)10-3-6-17-18(14,15)16-2/h4-5,8H,3,6-7H2,1-2H3,(H-,10,13,14,15)
InChIKeyYLQWPOJMPNNZIH-UHFFFAOYSA-N
MW277.22 g/mol
LogP-1.44
Rot. Bonds7

About methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate

methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate (PubChem CID 58868462) has the molecular formula C9H16N3O5P and a molecular weight of 277.22 g/mol. Its IUPAC name is methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate
PubChem CID58868462
Molecular FormulaC9H16N3O5P
Molecular Weight277.22 g/mol
Exact Mass277.08
IUPAC Namemethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate
SMILESCOP(=O)([O-])OCCNC(=O)Cn1cc[n+](C)c1
InChIInChI=1S/C9H16N3O5P/c1-11-4-5-12(8-11)7-9(13)10-3-6-17-18(14,15)16-2/h4-5,8H,3,6-7H2,1-2H3,(H-,10,13,14,15)
InChIKeyYLQWPOJMPNNZIH-UHFFFAOYSA-N
XLogP-1.44
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate 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

1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate
CID 175197443
[5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate
CID 58868435
dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium
CID 86677011
dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium
CID 89414213
ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
CID 175669842
dipropyl phosphate;1-methyl-3-octylimidazol-1-ium
CID 89414402
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367258
N-[2-(2-aminoanilino)ethyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide
CID 18424719
diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 87059909
N-(3-methoxypropyl)-2-pyrrol-1-ylacetamide
CID 63810814
[(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
CID 11050091
1-(2-methoxyethoxymethyl)-3-methylimidazol-3-ium chloride
CID 87308469

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate?
The IUPAC name of methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate (CID 58868462) is methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate.
What is the SMILES notation for methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate?
The canonical SMILES for methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate is COP(=O)([O-])OCCNC(=O)Cn1cc[n+](C)c1.
What is the InChIKey of methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate?
The InChIKey is YLQWPOJMPNNZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N3O5P/c1-11-4-5-12(8-11)7-9(13)10-3-6-17-18(14,15)16-2/h4-5,8H,3,6-7H2,1-2H3,(H-,10,13,14,15).
What are the key properties of methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate?
methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate has a molecular weight of 277.22 g/mol, XLogP of -1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate is sourced from PubChem (CID 58868462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).