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

C25H31BrCl2N4O2 — CID 177396582

IUPAC(Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine
SMILESCCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(c3c(Cl)c[n+]([O-])cc3Cl)CC2)CC1
InChIInChI=1S/C25H31BrCl2N4O2/c1-3-34-29-23(18-4-6-20(26)7-5-18)19-8-12-31(13-9-19)25(2)10-14-30(15-11-25)24-21(27)16-32(33)17-22(24)28/h4-7,16-17,19H,3,8-15H2,1-2H3/b29-23+
InChIKeySJGLDOFVVJXQIM-BYNJWEBRSA-N
MW570.36 g/mol
LogP5.90
Rot. Bonds6

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

(Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine (PubChem CID 177396582) has the molecular formula C25H31BrCl2N4O2 and a molecular weight of 570.36 g/mol. Its IUPAC name is (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-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-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine
PubChem CID177396582
Molecular FormulaC25H31BrCl2N4O2
Molecular Weight570.36 g/mol
Exact Mass568.10
IUPAC Name(Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine
SMILESCCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(c3c(Cl)c[n+]([O-])cc3Cl)CC2)CC1
InChIInChI=1S/C25H31BrCl2N4O2/c1-3-34-29-23(18-4-6-20(26)7-5-18)19-8-12-31(13-9-19)25(2)10-14-30(15-11-25)24-21(27)16-32(33)17-22(24)28/h4-7,16-17,19H,3,8-15H2,1-2H3/b29-23+
InChIKeySJGLDOFVVJXQIM-BYNJWEBRSA-N
XLogP5.90
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.36
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine with MolForge

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Related Compounds

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-4-pyridinyl)methanone
CID 5482300
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone
CID 5495581
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(3,5-dichloro-4-pyridyl)methanone
CID 6532434
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)methanone
CID 6533781
(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
(Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dibromo-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine
CID 177603868

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-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-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine (CID 177396582) is (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-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-dichloro-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-dichloro-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(Cl)c[n+]([O-])cc3Cl)CC2)CC1.
What is the InChIKey of (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine?
The InChIKey is SJGLDOFVVJXQIM-BYNJWEBRSA-N. The full InChI is InChI=1S/C25H31BrCl2N4O2/c1-3-34-29-23(18-4-6-20(26)7-5-18)19-8-12-31(13-9-19)25(2)10-14-30(15-11-25)24-21(27)16-32(33)17-22(24)28/h4-7,16-17,19H,3,8-15H2,1-2H3/b29-23+.
What are the key properties of (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine?
(Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine has a molecular weight of 570.36 g/mol, XLogP of 5.90, 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-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine is sourced from PubChem (CID 177396582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).