2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate

C17H24N2O3S — CID 102161056

IUPAC2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](CCS(=O)(=O)[O-])c1
InChIInChI=1S/C17H24N2O3S/c1-13(2)15-6-5-7-16(14(3)4)17(15)19-9-8-18(12-19)10-11-23(20,21)22/h5-9,12-14H,10-11H2,1-4H3
InChIKeySDOJVCVEYJYXMU-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.56
Rot. Bonds6

About 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate

2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate (PubChem CID 102161056) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate
PubChem CID102161056
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](CCS(=O)(=O)[O-])c1
InChIInChI=1S/C17H24N2O3S/c1-13(2)15-6-5-7-16(14(3)4)17(15)19-9-8-18(12-19)10-11-23(20,21)22/h5-9,12-14H,10-11H2,1-4H3
InChIKeySDOJVCVEYJYXMU-UHFFFAOYSA-N
XLogP2.56
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone
CID 102575515
1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium
CID 89438571
1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium
CID 122382514
bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride
CID 159813337
chloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide
CID 139182018
sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate
CID 102041257
4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate
CID 102531374
N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride
CID 162177024
1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride
CID 141257291
3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate
CID 172815722
4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid
CID 102041256
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139182680

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate?
The IUPAC name of 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate (CID 102161056) is 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate is CC(C)c1cccc(C(C)C)c1-n1cc[n+](CCS(=O)(=O)[O-])c1.
What is the InChIKey of 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate?
The InChIKey is SDOJVCVEYJYXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-13(2)15-6-5-7-16(14(3)4)17(15)19-9-8-18(12-19)10-11-23(20,21)22/h5-9,12-14H,10-11H2,1-4H3.
What are the key properties of 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate?
2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate has a molecular weight of 336.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 102161056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).