1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid

C15H22N2O3S — CID 175780532

IUPAC1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid
SMILESCCCc1nccn1CC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H14N2.C7H8O3S/c1-3-5-8-9-6-7-10(8)4-2;1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,3-5H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyDCOIJVDEPBIEAP-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.10
Rot. Bonds4

About 1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid

1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid (PubChem CID 175780532) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid
PubChem CID175780532
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid
SMILESCCCc1nccn1CC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H14N2.C7H8O3S/c1-3-5-8-9-6-7-10(8)4-2;1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,3-5H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyDCOIJVDEPBIEAP-UHFFFAOYSA-N
XLogP3.10
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine
CID 175852128
2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid
CID 162332170
2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid
CID 173328420
1-ethyl-2-methylimidazole;sulfuric acid
CID 174953824
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
2-butyl-1-ethylimidazole;hydrochloride
CID 173083631
1-ethylimidazole-2-sulfonic acid
CID 23092882
N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid
CID 174705204
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid?
The IUPAC name of 1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid (CID 175780532) is 1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid is CCCc1nccn1CC.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid?
The InChIKey is DCOIJVDEPBIEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C7H8O3S/c1-3-5-8-9-6-7-10(8)4-2;1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,3-5H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid?
1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid has a molecular weight of 310.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 175780532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).