4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile

C34H45N6O3+ — CID 87597856

About 4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile

4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 87597856) has the molecular formula C34H45N6O3+ and a molecular weight of 585.77 g/mol. Its IUPAC name is 4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile
• PubChem CID: 87597856
• Molecular Formula: C34H45N6O3+
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.35
• IUPAC Name: 4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile
• SMILES: Cc1cc(C#N)nc(C)c1C(=O)[N+]1(C2(C)CCNCC2)CCC(N2C(=O)N(C3CCOCC3)CC2c2ccccc2)CC1
• InChI: InChI=1S/C34H45N6O3/c1-24-21-27(22-35)37-25(2)31(24)32(41)40(34(3)13-15-36-16-14-34)17-9-29(10-18-40)39-30(26-7-5-4-6-8-26)23-38(33(39)42)28-11-19-43-20-12-28/h4-8,21,28-30,36H,9-20,23H2,1-3H3/q+1
• InChIKey: XVCOQNLMYKVVPM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile?

The IUPAC name of 4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile (CID 87597856) is 4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile.

What is the SMILES notation for 4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile?

The canonical SMILES for 4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile is Cc1cc(C#N)nc(C)c1C(=O)[N+]1(C2(C)CCNCC2)CCC(N2C(=O)N(C3CCOCC3)CC2c2ccccc2)CC1.

What is the InChIKey of 4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile?

The InChIKey is XVCOQNLMYKVVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N6O3/c1-24-21-27(22-35)37-25(2)31(24)32(41)40(34(3)13-15-36-16-14-34)17-9-29(10-18-40)39-30(26-7-5-4-6-8-26)23-38(33(39)42)28-11-19-43-20-12-28/h4-8,21,28-30,36H,9-20,23H2,1-3H3/q+1.

What are the key properties of 4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile?

4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 585.77 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dimethyl-5-[1-(4-methylpiperidin-4-yl)-4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-ium-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 87597856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).