bis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole)

C28H37N12O2S2+ — CID 160964073

IUPACbis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole)
SMILESC[n+]1cc[nH]c1.Cn1cccn1.Cn1ccnc1.Cn1ccnc1.c1cocn1.c1cocn1.c1cscn1.c1cscn1
InChIInChI=1S/4C4H6N2.2C3H3NO.2C3H3NS/c3*1-6-3-2-5-4-6;1-6-4-2-3-5-6;4*1-2-5-3-4-1/h4*2-4H,1H3;4*1-3H/p+1
InChIKeySXJQJZTWUJYCAW-UHFFFAOYSA-O
MW637.82 g/mol
LogP4.73
Rot. Bonds

About bis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole)

bis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole) (PubChem CID 160964073) has the molecular formula C28H37N12O2S2+ and a molecular weight of 637.82 g/mol. Its IUPAC name is bis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole).

Molecular Properties

Compound Namebis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole)
PubChem CID160964073
Molecular FormulaC28H37N12O2S2+
Molecular Weight637.82 g/mol
Exact Mass637.26
IUPAC Namebis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole)
SMILESC[n+]1cc[nH]c1.Cn1cccn1.Cn1ccnc1.Cn1ccnc1.c1cocn1.c1cocn1.c1cscn1.c1cscn1
InChIInChI=1S/4C4H6N2.2C3H3NO.2C3H3NS/c3*1-6-3-2-5-4-6;1-6-4-2-3-5-6;4*1-2-5-3-4-1/h4*2-4H,1H3;4*1-3H/p+1
InChIKeySXJQJZTWUJYCAW-UHFFFAOYSA-O
XLogP4.73
TPSA150.97 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.82
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

bis(1H-imidazole);1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,3-thiazole
CID 157469824
ethane;1-methylimidazole;2-methyl-1H-imidazole;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1H-pyrazole
CID 157476081
nonakis(2,2-dimethylpropane);1H-imidazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;pyrrolidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157676733
1H-imidazole;1,3-oxazole;1H-pyrazole;1,3-thiazole
CID 157927277
bis(1H-imidazole);bis(1,2,4-oxadiazole);1,3,4-oxadiazole;bis(1,3-oxazole);tris(1H-pyrazole);1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1,3-thiazole);1H-1,2,4-triazole
CID 158264419
1H-imidazole;1,3,4-oxadiazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;1H-1,2,4-triazole
CID 158531802
2,5-dimethyl-1,3,4-oxadiazole;3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;2-methyl-1H-imidazole;2-methyl-1,3-oxazole;1-methylpyrazole;2-methylpyrimidine;2-methyl-1,3-thiazole;1-methyl-1,2,4-triazole
CID 158943608
1H-imidazole;octakis(2-methylpropane);1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole
CID 159190259
bis(1H-imidazole);4H-imidazole;1,3,4-oxadiazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,3-thiazole
CID 159532986
2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-1,3-thiazole;1-tert-butyltriazole;2-tert-butyltriazole;5-tert-butyl-1H-1,2,4-triazole
CID 160245427
1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,3-thiazole
CID 160895618
methane;bis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole)
CID 161154361

Frequently Asked Questions

What is the IUPAC name of bis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole)?
The IUPAC name of bis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole) (CID 160964073) is bis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole).
What is the SMILES notation for bis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole)?
The canonical SMILES for bis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole) is C[n+]1cc[nH]c1.Cn1cccn1.Cn1ccnc1.Cn1ccnc1.c1cocn1.c1cocn1.c1cscn1.c1cscn1.
What is the InChIKey of bis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole)?
The InChIKey is SXJQJZTWUJYCAW-UHFFFAOYSA-O. The full InChI is InChI=1S/4C4H6N2.2C3H3NO.2C3H3NS/c3*1-6-3-2-5-4-6;1-6-4-2-3-5-6;4*1-2-5-3-4-1/h4*2-4H,1H3;4*1-3H/p+1.
What are the key properties of bis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole)?
bis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole) has a molecular weight of 637.82 g/mol, XLogP of 4.73, 0 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylimidazole);3-methyl-1H-imidazol-3-ium;1-methylpyrazole;bis(1,3-oxazole);bis(1,3-thiazole) is sourced from PubChem (CID 160964073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).