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

C20H40N4O2 — CID 166594882

IUPAC1-decyl-3-methylimidazol-3-ium;(2S)-2,6-diaminohexanoate
SMILESCCCCCCCCCCn1cc[n+](C)c1.NCCCC[C@H](N)C(=O)[O-]
InChIInChI=1S/C14H27N2.C6H14N2O2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;7-4-2-1-3-5(8)6(9)10/h12-14H,3-11H2,1-2H3;5H,1-4,7-8H2,(H,9,10)/q+1;/p-1/t;5-/m.0/s1
InChIKeyODKJZHCNZXRBKZ-ZSCHJXSPSA-M
MW368.57 g/mol
LogP1.65
Rot. Bonds14

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

1-decyl-3-methylimidazol-3-ium;(2S)-2,6-diaminohexanoate (PubChem CID 166594882) has the molecular formula C20H40N4O2 and a molecular weight of 368.57 g/mol. Its IUPAC name is 1-decyl-3-methylimidazol-3-ium;(2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name1-decyl-3-methylimidazol-3-ium;(2S)-2,6-diaminohexanoate
PubChem CID166594882
Molecular FormulaC20H40N4O2
Molecular Weight368.57 g/mol
Exact Mass368.32
IUPAC Name1-decyl-3-methylimidazol-3-ium;(2S)-2,6-diaminohexanoate
SMILESCCCCCCCCCCn1cc[n+](C)c1.NCCCC[C@H](N)C(=O)[O-]
InChIInChI=1S/C14H27N2.C6H14N2O2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;7-4-2-1-3-5(8)6(9)10/h12-14H,3-11H2,1-2H3;5H,1-4,7-8H2,(H,9,10)/q+1;/p-1/t;5-/m.0/s1
InChIKeyODKJZHCNZXRBKZ-ZSCHJXSPSA-M
XLogP1.65
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 51.65
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
N-(12-(1H-imidazol-1-yl)dodecanoyl)-L-leucine
CID 46937122
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
2-Amino-8-imidazol-1-yloctanoic acid;hydrochloride
CID 12870512
2-[(Imidazole-1-carbonyl)-amino]-hexanoic acid methyl ester
CID 44306533
Glyoxal-lysine dimer
CID 46878529
12-(1H-Imidazol-1-yl)octadecanoic acid
CID 53364399
1-Ethyl-3-methyl-1H-imidazol-3-ium L-prolinate
CID 25053223
2-Amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid
CID 25204059
1-Dodecyl-3-methylimidazolium acetate
CID 87484788

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-methylimidazol-3-ium;(2S)-2,6-diaminohexanoate?
The IUPAC name of 1-decyl-3-methylimidazol-3-ium;(2S)-2,6-diaminohexanoate (CID 166594882) is 1-decyl-3-methylimidazol-3-ium;(2S)-2,6-diaminohexanoate.
What is the SMILES notation for 1-decyl-3-methylimidazol-3-ium;(2S)-2,6-diaminohexanoate?
The canonical SMILES for 1-decyl-3-methylimidazol-3-ium;(2S)-2,6-diaminohexanoate is CCCCCCCCCCn1cc[n+](C)c1.NCCCC[C@H](N)C(=O)[O-].
What is the InChIKey of 1-decyl-3-methylimidazol-3-ium;(2S)-2,6-diaminohexanoate?
The InChIKey is ODKJZHCNZXRBKZ-ZSCHJXSPSA-M. The full InChI is InChI=1S/C14H27N2.C6H14N2O2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;7-4-2-1-3-5(8)6(9)10/h12-14H,3-11H2,1-2H3;5H,1-4,7-8H2,(H,9,10)/q+1;/p-1/t;5-/m.0/s1.
What are the key properties of 1-decyl-3-methylimidazol-3-ium;(2S)-2,6-diaminohexanoate?
1-decyl-3-methylimidazol-3-ium;(2S)-2,6-diaminohexanoate has a molecular weight of 368.57 g/mol, XLogP of 1.65, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-methylimidazol-3-ium;(2S)-2,6-diaminohexanoate is sourced from PubChem (CID 166594882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).