methyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole

C15H32N2O4S — CID 174732744

IUPACmethyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole
SMILESCCCCCC(CCC)CN1C=CN(C)C1.COS(=O)(=O)O
InChIInChI=1S/C14H28N2.CH4O4S/c1-4-6-7-9-14(8-5-2)12-16-11-10-15(3)13-16;1-5-6(2,3)4/h10-11,14H,4-9,12-13H2,1-3H3;1H3,(H,2,3,4)
InChIKeyIDHFUIDVLNAAPB-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.09
Rot. Bonds9

About methyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole

methyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole (PubChem CID 174732744) has the molecular formula C15H32N2O4S and a molecular weight of 336.50 g/mol. Its IUPAC name is methyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole.

Molecular Properties

Compound Namemethyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole
PubChem CID174732744
Molecular FormulaC15H32N2O4S
Molecular Weight336.50 g/mol
Exact Mass336.21
IUPAC Namemethyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole
SMILESCCCCCC(CCC)CN1C=CN(C)C1.COS(=O)(=O)O
InChIInChI=1S/C14H28N2.CH4O4S/c1-4-6-7-9-14(8-5-2)12-16-11-10-15(3)13-16;1-5-6(2,3)4/h10-11,14H,4-9,12-13H2,1-3H3;1H3,(H,2,3,4)
InChIKeyIDHFUIDVLNAAPB-UHFFFAOYSA-N
XLogP3.09
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole with MolForge

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

Launch Full Analysis

Related Compounds

1-butyl-3-methyl-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate
CID 175297657
1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate
CID 174593258
1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 174775382
1-(2-chloroheptyl)-3-methyl-2H-imidazole;hydrochloride
CID 175593692
1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid
CID 162017919
1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)
CID 175946209
1-hexyl-3-methyl-2H-imidazole
CID 18513318
1-methyl-3-nonadecyl-2H-imidazole
CID 69396698
carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole
CID 175465520
1-butyl-3-methyl-2H-imidazole
CID 10265934
1-hexyl-3-methyl-2H-imidazole acetate
CID 162278554
N-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate
CID 173032673

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole?
The IUPAC name of methyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole (CID 174732744) is methyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole.
What is the SMILES notation for methyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole?
The canonical SMILES for methyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole is CCCCCC(CCC)CN1C=CN(C)C1.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole?
The InChIKey is IDHFUIDVLNAAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2.CH4O4S/c1-4-6-7-9-14(8-5-2)12-16-11-10-15(3)13-16;1-5-6(2,3)4/h10-11,14H,4-9,12-13H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole?
methyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole has a molecular weight of 336.50 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;1-methyl-3-(2-propylheptyl)-2H-imidazole is sourced from PubChem (CID 174732744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).