bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate

C86H180Cl2N18O8 — CID 162283428

IUPACbis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate
SMILESCC.CC.CC.CCCCN1C=CN(C)C1.CCCCN1C=CN(C)C1.CCCCN1C=CN(CCCC)C1.CCCCN1C=CN(CCCC)C1.CCN1C=CN(C)C1.CCN1C=CN(CC)C1.CCl.CCl.CN1C=CN(C)C1.CN1C=CN(C)C1.CN1C=CN(C)C1.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O
InChIInChI=1S/2C11H22N2.2C8H16N2.C7H14N2.C6H12N2.3C5H10N2.4C3H6O2.3C2H6.2CH3Cl/c2*1-3-5-7-12-9-10-13(11-12)8-6-4-2;2*1-3-4-5-10-7-6-9(2)8-10;1-3-8-5-6-9(4-2)7-8;1-3-8-5-4-7(2)6-8;3*1-6-3-4-7(2)5-6;4*1-3(4)5-2;5*1-2/h2*9-10H,3-8,11H2,1-2H3;2*6-7H,3-5,8H2,1-2H3;5-6H,3-4,7H2,1-2H3;4-5H,3,6H2,1-2H3;3*3-4H,5H2,1-2H3;4*1-2H3;3*1-2H3;2*1H3
InChIKeyDYZWKPIWLHFTFW-UHFFFAOYSA-N
MW1665.41 g/mol
LogP16.33
Rot. Bonds21

About bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate

bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate (PubChem CID 162283428) has the molecular formula C86H180Cl2N18O8 and a molecular weight of 1665.41 g/mol. Its IUPAC name is bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate.

Molecular Properties

Compound Namebis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate
PubChem CID162283428
Molecular FormulaC86H180Cl2N18O8
Molecular Weight1665.41 g/mol
Exact Mass1663.36
IUPAC Namebis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate
SMILESCC.CC.CC.CCCCN1C=CN(C)C1.CCCCN1C=CN(C)C1.CCCCN1C=CN(CCCC)C1.CCCCN1C=CN(CCCC)C1.CCN1C=CN(C)C1.CCN1C=CN(CC)C1.CCl.CCl.CN1C=CN(C)C1.CN1C=CN(C)C1.CN1C=CN(C)C1.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O
InChIInChI=1S/2C11H22N2.2C8H16N2.C7H14N2.C6H12N2.3C5H10N2.4C3H6O2.3C2H6.2CH3Cl/c2*1-3-5-7-12-9-10-13(11-12)8-6-4-2;2*1-3-4-5-10-7-6-9(2)8-10;1-3-8-5-6-9(4-2)7-8;1-3-8-5-4-7(2)6-8;3*1-6-3-4-7(2)5-6;4*1-3(4)5-2;5*1-2/h2*9-10H,3-8,11H2,1-2H3;2*6-7H,3-5,8H2,1-2H3;5-6H,3-4,7H2,1-2H3;4-5H,3,6H2,1-2H3;3*3-4H,5H2,1-2H3;4*1-2H3;3*1-2H3;2*1H3
InChIKeyDYZWKPIWLHFTFW-UHFFFAOYSA-N
XLogP16.33
TPSA163.52 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.41
LogP ≤ 516.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;1-butyl-3-ethyl-2H-imidazole
CID 175549883
1-butyl-3-methyl-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate
CID 175297657
1-butyl-3-methyl-2H-imidazole
CID 10265934
1-butyl-3-methyl-2H-imidazole;tetrakis(carbonofluoridic acid)
CID 175410531
1-butyl-3-methyl-2H-imidazole;phosphorous acid
CID 174659773
acetic acid;1,3-dibutyl-2H-imidazole
CID 174955065
1-butyl-3-methyl-2H-imidazole;molybdenum
CID 174105929
1-butyl-3-ethyl-2H-imidazole;hydroiodide
CID 173049590
1-hexyl-3-methyl-2H-imidazole acetate
CID 162278554
acetic acid;1-ethyl-3-methyl-2H-imidazole;hydrochloride
CID 172844057
1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 174775382
tripotassium;1-butyl-3-methyl-2H-imidazole;hydride
CID 174886963

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate?
The IUPAC name of bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate (CID 162283428) is bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate.
What is the SMILES notation for bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate?
The canonical SMILES for bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate is CC.CC.CC.CCCCN1C=CN(C)C1.CCCCN1C=CN(C)C1.CCCCN1C=CN(CCCC)C1.CCCCN1C=CN(CCCC)C1.CCN1C=CN(C)C1.CCN1C=CN(CC)C1.CCl.CCl.CN1C=CN(C)C1.CN1C=CN(C)C1.CN1C=CN(C)C1.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.
What is the InChIKey of bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate?
The InChIKey is DYZWKPIWLHFTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H22N2.2C8H16N2.C7H14N2.C6H12N2.3C5H10N2.4C3H6O2.3C2H6.2CH3Cl/c2*1-3-5-7-12-9-10-13(11-12)8-6-4-2;2*1-3-4-5-10-7-6-9(2)8-10;1-3-8-5-6-9(4-2)7-8;1-3-8-5-4-7(2)6-8;3*1-6-3-4-7(2)5-6;4*1-3(4)5-2;5*1-2/h2*9-10H,3-8,11H2,1-2H3;2*6-7H,3-5,8H2,1-2H3;5-6H,3-4,7H2,1-2H3;4-5H,3,6H2,1-2H3;3*3-4H,5H2,1-2H3;4*1-2H3;3*1-2H3;2*1H3.
What are the key properties of bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate?
bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate has a molecular weight of 1665.41 g/mol, XLogP of 16.33, 21 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate is sourced from PubChem (CID 162283428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).