(2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium

C12H24N4O2 — CID 11846059

IUPAC(2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.NCCCC[C@H](N)C(=O)[O-]
InChIInChI=1S/C6H14N2O2.C6H11N2/c7-4-2-1-3-5(8)6(9)10;1-3-8-5-4-7(2)6-8/h5H,1-4,7-8H2,(H,9,10);4-6H,3H2,1-2H3/q;+1/p-1/t5-;/m0./s1
InChIKeyQVEOTTBAVCSDIF-JEDNCBNOSA-M
MW256.35 g/mol
LogP-1.47
Rot. Bonds6

About (2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium

(2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium (PubChem CID 11846059) has the molecular formula C12H24N4O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium
PubChem CID11846059
Molecular FormulaC12H24N4O2
Molecular Weight256.35 g/mol
Exact Mass256.19
IUPAC Name(2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.NCCCC[C@H](N)C(=O)[O-]
InChIInChI=1S/C6H14N2O2.C6H11N2/c7-4-2-1-3-5(8)6(9)10;1-3-8-5-4-7(2)6-8/h5H,1-4,7-8H2,(H,9,10);4-6H,3H2,1-2H3/q;+1/p-1/t5-;/m0./s1
InChIKeyQVEOTTBAVCSDIF-JEDNCBNOSA-M
XLogP-1.47
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of (2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium (CID 11846059) is (2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for (2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for (2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium is CCn1cc[n+](C)c1.NCCCC[C@H](N)C(=O)[O-].
What is the InChIKey of (2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is QVEOTTBAVCSDIF-JEDNCBNOSA-M. The full InChI is InChI=1S/C6H14N2O2.C6H11N2/c7-4-2-1-3-5(8)6(9)10;1-3-8-5-4-7(2)6-8/h5H,1-4,7-8H2,(H,9,10);4-6H,3H2,1-2H3/q;+1/p-1/t5-;/m0./s1.
What are the key properties of (2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium?
(2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 256.35 g/mol, XLogP of -1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoate;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 11846059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).