(E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide

C23H24Br2Cl2N4O2 — CID 10077591

IUPAC(E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide
SMILESCO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C23H24Cl2N4O2.2BrH/c1-30-26-16-19-6-12-28(13-7-19)10-3-11-29-14-8-20(9-15-29)17-27-31-18-21-22(24)4-2-5-23(21)25;;/h2,4-9,12-17H,3,10-11,18H2,1H3;2*1H/q+2;;/p-2/b26-16+,27-17+;;
InChIKeyPKRPSIQBDKWMJG-ZMVNDIBYSA-L
MW619.19 g/mol
LogP-1.80
Rot. Bonds10

About (E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide

(E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide (PubChem CID 10077591) has the molecular formula C23H24Br2Cl2N4O2 and a molecular weight of 619.19 g/mol. Its IUPAC name is (E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide.

Molecular Properties

Compound Name(E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide
PubChem CID10077591
Molecular FormulaC23H24Br2Cl2N4O2
Molecular Weight619.19 g/mol
Exact Mass615.96
IUPAC Name(E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide
SMILESCO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C23H24Cl2N4O2.2BrH/c1-30-26-16-19-6-12-28(13-7-19)10-3-11-29-14-8-20(9-15-29)17-27-31-18-21-22(24)4-2-5-23(21)25;;/h2,4-9,12-17H,3,10-11,18H2,1H3;2*1H/q+2;;/p-2/b26-16+,27-17+;;
InChIKeyPKRPSIQBDKWMJG-ZMVNDIBYSA-L
XLogP-1.80
TPSA50.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.19
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135597270
N-[(2,6-dichlorophenyl)methoxy]-1-(4-fluorophenyl)methanimine
CID 76856168
3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol
CID 10883544
(E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine
CID 11193273
(E)-N-[(2,5-dimethoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(2,5-dimethoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine
CID 11445592
(2,6-dichlorophenyl)methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926002
2-[[(Z)-[1-[3-[4-[(Z)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione
CID 10259588
(E)-1-(4-ethylphenyl)-N-methoxymethanimine
CID 89096123
methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate
CID 6905476
methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate
CID 6051946
(E)-1-(3,4-dichlorophenyl)-N-methoxymethanimine
CID 53468142
(NE)-N-[[1-[10-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135914413

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide?
The IUPAC name of (E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide (CID 10077591) is (E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide.
What is the SMILES notation for (E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide?
The canonical SMILES for (E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide is CO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1.[Br-].[Br-].
What is the InChIKey of (E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide?
The InChIKey is PKRPSIQBDKWMJG-ZMVNDIBYSA-L. The full InChI is InChI=1S/C23H24Cl2N4O2.2BrH/c1-30-26-16-19-6-12-28(13-7-19)10-3-11-29-14-8-20(9-15-29)17-27-31-18-21-22(24)4-2-5-23(21)25;;/h2,4-9,12-17H,3,10-11,18H2,1H3;2*1H/q+2;;/p-2/b26-16+,27-17+;;.
What are the key properties of (E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide?
(E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide has a molecular weight of 619.19 g/mol, XLogP of -1.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]-N-methoxymethanimine dibromide is sourced from PubChem (CID 10077591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).