2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine

C14H24N5+ — CID 176846057

IUPAC2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine
SMILESCCC(CC(C)n1cc[n+](CCN)c1)n1ccnc1
InChIInChI=1S/C14H24N5/c1-3-14(18-7-5-16-11-18)10-13(2)19-9-8-17(12-19)6-4-15/h5,7-9,11-14H,3-4,6,10,15H2,1-2H3/q+1
InChIKeyIGXJVNPAMYKISG-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.53
Rot. Bonds7

About 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine

2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine (PubChem CID 176846057) has the molecular formula C14H24N5+ and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine
PubChem CID176846057
Molecular FormulaC14H24N5+
Molecular Weight262.38 g/mol
Exact Mass262.20
IUPAC Name2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine
SMILESCCC(CC(C)n1cc[n+](CCN)c1)n1ccnc1
InChIInChI=1S/C14H24N5/c1-3-14(18-7-5-16-11-18)10-13(2)19-9-8-17(12-19)6-4-15/h5,7-9,11-14H,3-4,6,10,15H2,1-2H3/q+1
InChIKeyIGXJVNPAMYKISG-UHFFFAOYSA-N
XLogP1.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanethiol
CID 162477301
5-imidazol-1-ylhexan-3-amine
CID 122542899
1-(5-ethyloctan-3-yl)imidazole
CID 140807284
1-hexan-3-ylimidazole
CID 54145075
1-butan-2-ylimidazole;chloroosmium;dichloroosmium;1-(1-ethyl-3-imidazol-1-ylbutyl)imidazole;tetrakis(2-pyridin-2-ylpyridine);chloride
CID 163840330
chloroosmium;1-[3,5-di(imidazol-1-yl)-1-(2-imidazol-1-ylbutyl)hexyl]imidazole;bis(2-pyridin-2-ylpyridine);chloride
CID 163514694
chloroosmium;1-[3,5-di(imidazol-1-yl)-1-(2-imidazol-1-ylbutyl)hexyl]imidazole;bis(2-pyridin-2-ylpyridine)
CID 162779747
1-(4-ethylphenyl)-3-imidazol-1-ylpentan-1-amine
CID 57282349
N-[[[4,6-di(imidazol-1-yl)-2-methyloctanoyl]amino]methyl]-4,6-di(imidazol-1-yl)-2-methyloctanamide
CID 176729128
2-imidazol-1-yl-N-(2-methylpropyl)butan-1-amine
CID 62448325
1-heptan-3-ylimidazole;hydrobromide
CID 174803482
1-hex-5-en-3-ylimidazole
CID 121330081

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine (CID 176846057) is 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine is CCC(CC(C)n1cc[n+](CCN)c1)n1ccnc1.
What is the InChIKey of 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine?
The InChIKey is IGXJVNPAMYKISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N5/c1-3-14(18-7-5-16-11-18)10-13(2)19-9-8-17(12-19)6-4-15/h5,7-9,11-14H,3-4,6,10,15H2,1-2H3/q+1.
What are the key properties of 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine?
2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine has a molecular weight of 262.38 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine is sourced from PubChem (CID 176846057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).