ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate

C17H26N4O4+2 — CID 101468230

IUPACethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1cc[n+](C[n+]2ccn([C@@H](C)C(=O)OCC)c2)c1
InChIInChI=1S/C17H26N4O4/c1-5-24-16(22)14(3)20-9-7-18(12-20)11-19-8-10-21(13-19)15(4)17(23)25-6-2/h7-10,12-15H,5-6,11H2,1-4H3/q+2/t14-,15-/m0/s1
InChIKeyRCQSGEWGGMTAAQ-GJZGRUSLSA-N
MW350.42 g/mol
LogP0.62
Rot. Bonds8

About ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate

ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate (PubChem CID 101468230) has the molecular formula C17H26N4O4+2 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate
PubChem CID101468230
Molecular FormulaC17H26N4O4+2
Molecular Weight350.42 g/mol
Exact Mass350.19
IUPAC Nameethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1cc[n+](C[n+]2ccn([C@@H](C)C(=O)OCC)c2)c1
InChIInChI=1S/C17H26N4O4/c1-5-24-16(22)14(3)20-9-7-18(12-20)11-19-8-10-21(13-19)15(4)17(23)25-6-2/h7-10,12-15H,5-6,11H2,1-4H3/q+2/t14-,15-/m0/s1
InChIKeyRCQSGEWGGMTAAQ-GJZGRUSLSA-N
XLogP0.62
TPSA70.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate (CID 101468230) is ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate is CCOC(=O)[C@H](C)n1cc[n+](C[n+]2ccn([C@@H](C)C(=O)OCC)c2)c1.
What is the InChIKey of ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate?
The InChIKey is RCQSGEWGGMTAAQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-5-24-16(22)14(3)20-9-7-18(12-20)11-19-8-10-21(13-19)15(4)17(23)25-6-2/h7-10,12-15H,5-6,11H2,1-4H3/q+2/t14-,15-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate?
ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate has a molecular weight of 350.42 g/mol, XLogP of 0.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate is sourced from PubChem (CID 101468230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).