butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride

C88H110Cl3N25O10 — CID 158816653

About butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride

butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride (PubChem CID 158816653) has the molecular formula C88H110Cl3N25O10 and a molecular weight of 1784.37 g/mol. Its IUPAC name is butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride.

Molecular Properties

• Compound Name: butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride
• PubChem CID: 158816653
• Molecular Formula: C88H110Cl3N25O10
• Molecular Weight: 1784.37 g/mol
• Exact Mass: 1781.79
• IUPAC Name: butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride
• SMILES: CC(=O)C(C)=O.CCc1cnc(C)c(C)n1.COC(=O)c1cnc(C)c(C)n1.Cc1ncc(C(=O)O)nc1C.Cc1ncc(C=Cc2nc(-c3cccnc3)cn2C)nc1C.Cc1ncc(CCc2nc(-c3cccnc3)cn2C)nc1C.Cc1ncc(CCl)nc1C.Cc1ncc(CO)nc1C.Cl.Cl.Cn1cc(-c2cccnc2)nc1C=O.NCC(N)C(=O)O
• InChI: InChI=1S/C17H19N5.C17H17N5.C10H9N3O.C8H10N2O2.C8H12N2.C7H9ClN2.C7H8N2O2.C7H10N2O.C4H6O2.C3H8N2O2.2ClH/c2*1-12-13(2)20-15(10-19-12)6-7-17-21-16(11-22(17)3)14-5-4-8-18-9-14;1-13-6-9(12-10(13)7-14)8-3-2-4-11-5-8;1-5-6(2)10-7(4-9-5)8(11)12-3;1-4-8-5-9-6(2)7(3)10-8;1-5-6(2)10-7(3-8)4-9-5;1-4-5(2)9-6(3-8-4)7(10)11;1-5-6(2)9-7(4-10)3-8-5;1-3(5)4(2)6;4-1-2(5)3(6)7;;/h4-5,8-11H,6-7H2,1-3H3;4-11H,1-3H3;2-7H,1H3;4H,1-3H3;5H,4H2,1-3H3;4H,3H2,1-2H3;3H,1-2H3,(H,10,11);3,10H,4H2,1-2H3;1-2H3;2H,1,4-5H2,(H,6,7);2*1H
• InChIKey: QHVMWNAKDKHWCG-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 496.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1784.37
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride?

The IUPAC name of butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride (CID 158816653) is butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride.

What is the SMILES notation for butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride?

The canonical SMILES for butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride is CC(=O)C(C)=O.CCc1cnc(C)c(C)n1.COC(=O)c1cnc(C)c(C)n1.Cc1ncc(C(=O)O)nc1C.Cc1ncc(C=Cc2nc(-c3cccnc3)cn2C)nc1C.Cc1ncc(CCc2nc(-c3cccnc3)cn2C)nc1C.Cc1ncc(CCl)nc1C.Cc1ncc(CO)nc1C.Cl.Cl.Cn1cc(-c2cccnc2)nc1C=O.NCC(N)C(=O)O.

What is the InChIKey of butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride?

The InChIKey is QHVMWNAKDKHWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5.C17H17N5.C10H9N3O.C8H10N2O2.C8H12N2.C7H9ClN2.C7H8N2O2.C7H10N2O.C4H6O2.C3H8N2O2.2ClH/c2*1-12-13(2)20-15(10-19-12)6-7-17-21-16(11-22(17)3)14-5-4-8-18-9-14;1-13-6-9(12-10(13)7-14)8-3-2-4-11-5-8;1-5-6(2)10-7(4-9-5)8(11)12-3;1-4-8-5-9-6(2)7(3)10-8;1-5-6(2)10-7(3-8)4-9-5;1-4-5(2)9-6(3-8-4)7(10)11;1-5-6(2)9-7(4-10)3-8-5;1-3(5)4(2)6;4-1-2(5)3(6)7;;/h4-5,8-11H,6-7H2,1-3H3;4-11H,1-3H3;2-7H,1H3;4H,1-3H3;5H,4H2,1-3H3;4H,3H2,1-2H3;3H,1-2H3,(H,10,11);3,10H,4H2,1-2H3;1-2H3;2H,1,4-5H2,(H,6,7);2*1H.

What are the key properties of butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride?

butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride has a molecular weight of 1784.37 g/mol, XLogP of 12.14, 17 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for butane-2,3-dione;5-(chloromethyl)-2,3-dimethylpyrazine;2,3-diaminopropanoic acid;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethenyl]pyrazine;2,3-dimethyl-5-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazine;5,6-dimethylpyrazine-2-carboxylic acid;(5,6-dimethylpyrazin-2-yl)methanol;5-ethyl-2,3-dimethylpyrazine;methyl 5,6-dimethylpyrazine-2-carboxylate;1-methyl-4-pyridin-3-ylimidazole-2-carbaldehyde;dihydrochloride is sourced from PubChem (CID 158816653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).