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

C14H23N4S+ — CID 162477301

IUPAC2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanethiol
SMILESCCC(CC(C)n1cc[n+](CCS)c1)n1ccnc1
InChIInChI=1S/C14H22N4S/c1-3-14(17-5-4-15-11-17)10-13(2)18-7-6-16(12-18)8-9-19/h4-7,11-14H,3,8-10H2,1-2H3/p+1
InChIKeyHAMHVZNENFGJHL-UHFFFAOYSA-O
MW279.43 g/mol
LogP2.50
Rot. Bonds7

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

2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanethiol (PubChem CID 162477301) has the molecular formula C14H23N4S+ and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanethiol
PubChem CID162477301
Molecular FormulaC14H23N4S+
Molecular Weight279.43 g/mol
Exact Mass279.16
IUPAC Name2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanethiol
SMILESCCC(CC(C)n1cc[n+](CCS)c1)n1ccnc1
InChIInChI=1S/C14H22N4S/c1-3-14(17-5-4-15-11-17)10-13(2)18-7-6-16(12-18)8-9-19/h4-7,11-14H,3,8-10H2,1-2H3/p+1
InChIKeyHAMHVZNENFGJHL-UHFFFAOYSA-O
XLogP2.50
TPSA26.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanamine
CID 176846057
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
5-imidazol-1-ylhexan-3-amine
CID 122542899
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
(2S)-2-imidazol-1-yl-4-methylpentan-1-ol
CID 10986662
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-(4-ethylphenyl)-3-imidazol-1-ylpentan-1-amine
CID 57282349
1-heptan-3-ylimidazole;hydrobromide
CID 174803482

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanethiol?
The IUPAC name of 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanethiol (CID 162477301) is 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanethiol.
What is the SMILES notation for 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanethiol?
The canonical SMILES for 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanethiol is CCC(CC(C)n1cc[n+](CCS)c1)n1ccnc1.
What is the InChIKey of 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanethiol?
The InChIKey is HAMHVZNENFGJHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N4S/c1-3-14(17-5-4-15-11-17)10-13(2)18-7-6-16(12-18)8-9-19/h4-7,11-14H,3,8-10H2,1-2H3/p+1.
What are the key properties of 2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanethiol?
2-[3-(4-imidazol-1-ylhexan-2-yl)imidazol-1-ium-1-yl]ethanethiol has a molecular weight of 279.43 g/mol, XLogP of 2.50, 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]ethanethiol is sourced from PubChem (CID 162477301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).