3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium

C13H27N3O2S — CID 174970705

IUPAC3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium
SMILESCCCCCC[N+]1(NS(=O)[O-])C=CN(CCCC)C1
InChIInChI=1S/C13H27N3O2S/c1-3-5-7-8-11-16(14-19(17)18)12-10-15(13-16)9-6-4-2/h10,12,14H,3-9,11,13H2,1-2H3
InChIKeyRKQDPZNKAOCYSE-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.23
Rot. Bonds10

About 3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium

3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium (PubChem CID 174970705) has the molecular formula C13H27N3O2S and a molecular weight of 289.44 g/mol. Its IUPAC name is 3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium.

Molecular Properties

Compound Name3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium
PubChem CID174970705
Molecular FormulaC13H27N3O2S
Molecular Weight289.44 g/mol
Exact Mass289.18
IUPAC Name3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium
SMILESCCCCCC[N+]1(NS(=O)[O-])C=CN(CCCC)C1
InChIInChI=1S/C13H27N3O2S/c1-3-5-7-8-11-16(14-19(17)18)12-10-15(13-16)9-6-4-2/h10,12,14H,3-9,11,13H2,1-2H3
InChIKeyRKQDPZNKAOCYSE-UHFFFAOYSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid
CID 71212326
(3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea
CID 174949136
3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite
CID 174671432
1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid
CID 156700753
1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium
CID 175091850
2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid
CID 139327100
lithium;octane;sulfite
CID 122668940
1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1,3-di(nonyl)-2H-imidazole
CID 69395396
1-hexyl-3-octadecyl-2H-imidazole
CID 68966514
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium?
The IUPAC name of 3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium (CID 174970705) is 3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium.
What is the SMILES notation for 3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium?
The canonical SMILES for 3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium is CCCCCC[N+]1(NS(=O)[O-])C=CN(CCCC)C1.
What is the InChIKey of 3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium?
The InChIKey is RKQDPZNKAOCYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-3-5-7-8-11-16(14-19(17)18)12-10-15(13-16)9-6-4-2/h10,12,14H,3-9,11,13H2,1-2H3.
What are the key properties of 3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium?
3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium has a molecular weight of 289.44 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium is sourced from PubChem (CID 174970705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).