2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium

C47H116N15+ — CID 158913362

About 2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium

2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium (PubChem CID 158913362) has the molecular formula C47H116N15+ and a molecular weight of 891.55 g/mol. Its IUPAC name is 2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium.

Molecular Properties

• Compound Name: 2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium
• PubChem CID: 158913362
• Molecular Formula: C47H116N15+
• Molecular Weight: 891.55 g/mol
• Exact Mass: 890.95
• IUPAC Name: 2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium
• SMILES: C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.C[n+]1cnc[nH]1.Cc1nnn(C)n1.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1ccnn1
• InChI: InChI=1S/C5H7N.2C4H6N2.C3H6N4.2C3H5N3.10C2H6.5CH4/c1-6-4-2-3-5-6;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-3-4-6-7(2)5-3;1-6-3-4-2-5-6;1-6-3-2-4-5-6;10*1-2;;;;;/h2-5H,1H3;2*2-4H,1H3;1-2H3;2*2-3H,1H3;10*1-2H3;5*1H4/p+1
• InChIKey: NJFFXHINLWMMEH-UHFFFAOYSA-O
• XLogP: 13.88
• TPSA: 147.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.55
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium?

The IUPAC name of 2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium (CID 158913362) is 2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium.

What is the SMILES notation for 2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium?

The canonical SMILES for 2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium is C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.C[n+]1cnc[nH]1.Cc1nnn(C)n1.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1ccnn1.

What is the InChIKey of 2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium?

The InChIKey is NJFFXHINLWMMEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H7N.2C4H6N2.C3H6N4.2C3H5N3.10C2H6.5CH4/c1-6-4-2-3-5-6;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-3-4-6-7(2)5-3;1-6-3-4-2-5-6;1-6-3-2-4-5-6;10*1-2;;;;;/h2-5H,1H3;2*2-4H,1H3;1-2H3;2*2-3H,1H3;10*1-2H3;5*1H4/p+1.

What are the key properties of 2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium?

2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium has a molecular weight of 891.55 g/mol, XLogP of 13.88, 0 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyltetrazole;ethane;methane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium is sourced from PubChem (CID 158913362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).