bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole

C25H40N6O8-4 — CID 162291377

About bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole

bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole (PubChem CID 162291377) has the molecular formula C25H40N6O8-4 and a molecular weight of 552.63 g/mol. Its IUPAC name is bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole.

Molecular Properties

• Compound Name: bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole
• PubChem CID: 162291377
• Molecular Formula: C25H40N6O8-4
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.29
• IUPAC Name: bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole
• SMILES: CCCCN1C=CN(C)C1.CN1C=CN(CN2C=CN(C)C2)C1.O=C([O-])CCC(=O)[O-].O=C([O-])CCC(=O)[O-]
• InChI: InChI=1S/C9H16N4.C8H16N2.2C4H6O4/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13;1-3-4-5-10-7-6-9(2)8-10;2*5-3(6)1-2-4(7)8/h3-6H,7-9H2,1-2H3;6-7H,3-5,8H2,1-2H3;2*1-2H2,(H,5,6)(H,7,8)/p-4
• InChIKey: QFBGUOBZSKSCAN-UHFFFAOYSA-J
• XLogP: -3.71
• TPSA: 179.96 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole?

The IUPAC name of bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole (CID 162291377) is bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole.

What is the SMILES notation for bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole?

The canonical SMILES for bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole is CCCCN1C=CN(C)C1.CN1C=CN(CN2C=CN(C)C2)C1.O=C([O-])CCC(=O)[O-].O=C([O-])CCC(=O)[O-].

What is the InChIKey of bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole?

The InChIKey is QFBGUOBZSKSCAN-UHFFFAOYSA-J. The full InChI is InChI=1S/C9H16N4.C8H16N2.2C4H6O4/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13;1-3-4-5-10-7-6-9(2)8-10;2*5-3(6)1-2-4(7)8/h3-6H,7-9H2,1-2H3;6-7H,3-5,8H2,1-2H3;2*1-2H2,(H,5,6)(H,7,8)/p-4.

What are the key properties of bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole?

bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole has a molecular weight of 552.63 g/mol, XLogP of -3.71, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(butanedioate);1-butyl-3-methyl-2H-imidazole;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole is sourced from PubChem (CID 162291377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).