(2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium

C9H18N3O2+ — CID 87299363

IUPAC(2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.C[C@H](N)C(=O)O
InChIInChI=1S/C6H11N2.C3H7NO2/c1-3-8-5-4-7(2)6-8;1-2(4)3(5)6/h4-6H,3H2,1-2H3;2H,4H2,1H3,(H,5,6)/q+1;/t;2-/m.0/s1
InChIKeyNJYVKYFXBDKITN-WNQIDUERSA-N
MW200.26 g/mol
LogP-0.25
Rot. Bonds2

About (2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium

(2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium (PubChem CID 87299363) has the molecular formula C9H18N3O2+ and a molecular weight of 200.26 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium
PubChem CID87299363
Molecular FormulaC9H18N3O2+
Molecular Weight200.26 g/mol
Exact Mass200.14
IUPAC Name(2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.C[C@H](N)C(=O)O
InChIInChI=1S/C6H11N2.C3H7NO2/c1-3-8-5-4-7(2)6-8;1-2(4)3(5)6/h4-6H,3H2,1-2H3;2H,4H2,1H3,(H,5,6)/q+1;/t;2-/m.0/s1
InChIKeyNJYVKYFXBDKITN-WNQIDUERSA-N
XLogP-0.25
TPSA72.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium)
CID 175029710
2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium
CID 175019180
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817
CID 87529717
CID 87529717
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
1-ethyl-3-methylimidazol-3-ium;sulfuric acid;sulfur monoxide
CID 160555581
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
1-ethyl-3-methylimidazol-3-ium;fluorophosphonic acid
CID 173195338
1-ethyl-3-methylimidazol-3-ium;bis(trifluoromethanesulfonamide)
CID 87337810
1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate
CID 175511750
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile
CID 175296554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of (2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium (CID 87299363) is (2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for (2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for (2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium is CCn1cc[n+](C)c1.C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is NJYVKYFXBDKITN-WNQIDUERSA-N. The full InChI is InChI=1S/C6H11N2.C3H7NO2/c1-3-8-5-4-7(2)6-8;1-2(4)3(5)6/h4-6H,3H2,1-2H3;2H,4H2,1H3,(H,5,6)/q+1;/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium?
(2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 200.26 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 87299363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).