1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane

C28H54N2O6 — CID 145076589

About 1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane

1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane (PubChem CID 145076589) has the molecular formula C28H54N2O6 and a molecular weight of 514.75 g/mol. Its IUPAC name is 1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane.

Molecular Properties

• Compound Name: 1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane
• PubChem CID: 145076589
• Molecular Formula: C28H54N2O6
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.40
• IUPAC Name: 1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane
• SMILES: C=C1C=CC(=O)N1CCOCCOCCOCCOCCC=O.CC.CC1CCN(C)CC1.CCC
• InChI: InChI=1S/C16H25NO6.C7H15N.C3H8.C2H6/c1-15-3-4-16(19)17(15)5-8-21-10-12-23-14-13-22-11-9-20-7-2-6-18;1-7-3-5-8(2)6-4-7;1-3-2;1-2/h3-4,6H,1-2,5,7-14H2;7H,3-6H2,1-2H3;3H2,1-2H3;1-2H3
• InChIKey: IJLGLOBVQQZFEP-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane?

The IUPAC name of 1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane (CID 145076589) is 1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane.

What is the SMILES notation for 1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane?

The canonical SMILES for 1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane is C=C1C=CC(=O)N1CCOCCOCCOCCOCCC=O.CC.CC1CCN(C)CC1.CCC.

What is the InChIKey of 1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane?

The InChIKey is IJLGLOBVQQZFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6.C7H15N.C3H8.C2H6/c1-15-3-4-16(19)17(15)5-8-21-10-12-23-14-13-22-11-9-20-7-2-6-18;1-7-3-5-8(2)6-4-7;1-3-2;1-2/h3-4,6H,1-2,5,7-14H2;7H,3-6H2,1-2H3;3H2,1-2H3;1-2H3.

What are the key properties of 1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane?

1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane has a molecular weight of 514.75 g/mol, XLogP of 4.34, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethylpiperidine;ethane;3-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanal;propane is sourced from PubChem (CID 145076589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).