(Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine

C27H37BrN4O2 — CID 177384290

About (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine

(Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine (PubChem CID 177384290) has the molecular formula C27H37BrN4O2 and a molecular weight of 529.52 g/mol. Its IUPAC name is (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine.

Molecular Properties

• Compound Name: (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine
• PubChem CID: 177384290
• Molecular Formula: C27H37BrN4O2
• Molecular Weight: 529.52 g/mol
• Exact Mass: 528.21
• IUPAC Name: (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine
• SMILES: CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(c3c(C)c[n+]([O-])cc3C)CC2)CC1
• InChI: InChI=1S/C27H37BrN4O2/c1-5-34-29-25(22-6-8-24(28)9-7-22)23-10-14-31(15-11-23)27(4)12-16-30(17-13-27)26-20(2)18-32(33)19-21(26)3/h6-9,18-19,23H,5,10-17H2,1-4H3/b29-25+
• InChIKey: CJBMZSDZVRFVDJ-XLVZBRSZSA-N
• XLogP: 5.21
• TPSA: 55.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine?

The IUPAC name of (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine (CID 177384290) is (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine.

What is the SMILES notation for (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine?

The canonical SMILES for (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine is CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(c3c(C)c[n+]([O-])cc3C)CC2)CC1.

What is the InChIKey of (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine?

The InChIKey is CJBMZSDZVRFVDJ-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H37BrN4O2/c1-5-34-29-25(22-6-8-24(28)9-7-22)23-10-14-31(15-11-23)27(4)12-16-30(17-13-27)26-20(2)18-32(33)19-21(26)3/h6-9,18-19,23H,5,10-17H2,1-4H3/b29-25+.

What are the key properties of (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine?

(Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine has a molecular weight of 529.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine is sourced from PubChem (CID 177384290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).