1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid

C24H39N5O3S2 — CID 174795224

IUPAC1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid
SMILESCCCCN1C=CN(C)C1.CCCCn1cc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.N#CS
InChIInChI=1S/C8H16N2.C8H15N2.C7H8O3S.CHNS/c2*1-3-4-5-10-7-6-9(2)8-10;1-6-2-4-7(5-3-6)11(8,9)10;2-1-3/h6-7H,3-5,8H2,1-2H3;6-8H,3-5H2,1-2H3;2-5H,1H3,(H,8,9,10);3H/q;+1;;/p-1
InChIKeyIHCSYAFNVPXHFH-UHFFFAOYSA-M
MW509.74 g/mol
LogP3.87
Rot. Bonds7

About 1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid

1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid (PubChem CID 174795224) has the molecular formula C24H39N5O3S2 and a molecular weight of 509.74 g/mol. Its IUPAC name is 1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid.

Molecular Properties

Compound Name1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid
PubChem CID174795224
Molecular FormulaC24H39N5O3S2
Molecular Weight509.74 g/mol
Exact Mass509.25
IUPAC Name1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid
SMILESCCCCN1C=CN(C)C1.CCCCn1cc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.N#CS
InChIInChI=1S/C8H16N2.C8H15N2.C7H8O3S.CHNS/c2*1-3-4-5-10-7-6-9(2)8-10;1-6-2-4-7(5-3-6)11(8,9)10;2-1-3/h6-7H,3-5,8H2,1-2H3;6-8H,3-5H2,1-2H3;2-5H,1H3,(H,8,9,10);3H/q;+1;;/p-1
InChIKeyIHCSYAFNVPXHFH-UHFFFAOYSA-M
XLogP3.87
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium
CID 21260126
4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile
CID 154726167
1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
CID 173078348
1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
CID 174906160
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate
CID 158046852
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate
CID 22251185
1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide
CID 87139209
1-butyl-3-methylimidazol-3-ium;butyl sulfate
CID 87240921
tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate
CID 173091224
1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate
CID 140652261

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid?
The IUPAC name of 1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid (CID 174795224) is 1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid.
What is the SMILES notation for 1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid?
The canonical SMILES for 1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid is CCCCN1C=CN(C)C1.CCCCn1cc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.N#CS.
What is the InChIKey of 1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid?
The InChIKey is IHCSYAFNVPXHFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N2.C8H15N2.C7H8O3S.CHNS/c2*1-3-4-5-10-7-6-9(2)8-10;1-6-2-4-7(5-3-6)11(8,9)10;2-1-3/h6-7H,3-5,8H2,1-2H3;6-8H,3-5H2,1-2H3;2-5H,1H3,(H,8,9,10);3H/q;+1;;/p-1.
What are the key properties of 1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid?
1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid has a molecular weight of 509.74 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid is sourced from PubChem (CID 174795224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).