1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate

C15H28N4O2 — CID 167713548

IUPAC1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate
SMILESC=Cn1cc[n+](CCCC)c1.NCCCC[C@H](N)C(=O)[O-]
InChIInChI=1S/C9H15N2.C6H14N2O2/c1-3-5-6-11-8-7-10(4-2)9-11;7-4-2-1-3-5(8)6(9)10/h4,7-9H,2-3,5-6H2,1H3;5H,1-4,7-8H2,(H,9,10)/q+1;/p-1/t;5-/m.0/s1
InChIKeyAPIOAYQTCMNICQ-ZSCHJXSPSA-M
MW296.42 g/mol
LogP-0.13
Rot. Bonds9

About 1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate

1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate (PubChem CID 167713548) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate
PubChem CID167713548
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Name1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate
SMILESC=Cn1cc[n+](CCCC)c1.NCCCC[C@H](N)C(=O)[O-]
InChIInChI=1S/C9H15N2.C6H14N2O2/c1-3-5-6-11-8-7-10(4-2)9-11;7-4-2-1-3-5(8)6(9)10/h4,7-9H,2-3,5-6H2,1H3;5H,1-4,7-8H2,(H,9,10)/q+1;/p-1/t;5-/m.0/s1
InChIKeyAPIOAYQTCMNICQ-ZSCHJXSPSA-M
XLogP-0.13
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 5-0.13
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'}

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Related Compounds

(2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic Acid
CID 10241837
6-Imidazol-1-ylhexanoic acid;hydrochloride
CID 45264028
1H-Imidazole-1-heptanoic acid, methyl ester
CID 3050286
1-Ethyl-3-methylimidazolium (S)-2-aminopropionate
CID 55270442
1H-Imidazolium, 3-ethyl-1-methyl-, octanoate (1:1)
CID 87273581
6-(1H-Imidazol-1-yl)hexanoic acid
CID 12803314
2-Amino-8-imidazol-1-yloctanoic acid;hydrochloride
CID 12870512
7-(1-Imidazolyl)heptanoic acid
CID 173117
Methylglyoxal-lysine dimer
CID 46878528
Carbethoxyhexyl Imidazole
CID 12870393
2-[(Imidazole-1-carbonyl)-amino]-hexanoic acid methyl ester
CID 44306533
1-(1-Imidazol-1-ylpropan-2-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea
CID 71894674

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate?
The IUPAC name of 1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate (CID 167713548) is 1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate.
What is the SMILES notation for 1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate?
The canonical SMILES for 1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate is C=Cn1cc[n+](CCCC)c1.NCCCC[C@H](N)C(=O)[O-].
What is the InChIKey of 1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate?
The InChIKey is APIOAYQTCMNICQ-ZSCHJXSPSA-M. The full InChI is InChI=1S/C9H15N2.C6H14N2O2/c1-3-5-6-11-8-7-10(4-2)9-11;7-4-2-1-3-5(8)6(9)10/h4,7-9H,2-3,5-6H2,1H3;5H,1-4,7-8H2,(H,9,10)/q+1;/p-1/t;5-/m.0/s1.
What are the key properties of 1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate?
1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate has a molecular weight of 296.42 g/mol, XLogP of -0.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethenylimidazol-1-ium;(2S)-2,6-diaminohexanoate is sourced from PubChem (CID 167713548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).