2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C18H30N2O4S — CID 87221643

IUPAC2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCc1[nH]cc[n+]1C
InChIInChI=1S/C10H16O4S.C8H14N2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-3-4-5-8-9-6-7-10(8)2/h7H,3-6H2,1-2H3,(H,12,13,14);6-7H,3-5H2,1-2H3
InChIKeyITHJNFYDVCBMHN-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.11
Rot. Bonds5

About 2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 87221643) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID87221643
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC Name2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCc1[nH]cc[n+]1C
InChIInChI=1S/C10H16O4S.C8H14N2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-3-4-5-8-9-6-7-10(8)2/h7H,3-6H2,1-2H3,(H,12,13,14);6-7H,3-5H2,1-2H3
InChIKeyITHJNFYDVCBMHN-UHFFFAOYSA-N
XLogP2.11
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.11
H-Bond Donors ≤ 51
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'}

Analyze 2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 87221643) is 2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for 2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for 2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCc1[nH]cc[n+]1C.
What is the InChIKey of 2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is ITHJNFYDVCBMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S.C8H14N2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-3-4-5-8-9-6-7-10(8)2/h7H,3-6H2,1-2H3,(H,12,13,14);6-7H,3-5H2,1-2H3.
What are the key properties of 2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 370.52 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 87221643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).