(NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine

C22H22Cl2N4O2+2 — CID 135597270

IUPAC(NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
SMILESO/N=C\c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C22H21Cl2N4O2/c23-21-3-1-4-22(24)20(21)17-30-26-16-19-7-13-28(14-8-19)10-2-9-27-11-5-18(6-12-27)15-25-29/h1,3-8,11-16H,2,9-10,17H2/q+1/p+1/b26-16+
InChIKeyHIJTVHGAXUOABS-WGOQTCKBSA-O
MW445.35 g/mol
LogP4.02
Rot. Bonds9

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

(NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine (PubChem CID 135597270) has the molecular formula C22H22Cl2N4O2+2 and a molecular weight of 445.35 g/mol. Its IUPAC name is (NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
PubChem CID135597270
Molecular FormulaC22H22Cl2N4O2+2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name(NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
SMILESO/N=C\c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C22H21Cl2N4O2/c23-21-3-1-4-22(24)20(21)17-30-26-16-19-7-13-28(14-8-19)10-2-9-27-11-5-18(6-12-27)15-25-29/h1,3-8,11-16H,2,9-10,17H2/q+1/p+1/b26-16+
InChIKeyHIJTVHGAXUOABS-WGOQTCKBSA-O
XLogP4.02
TPSA61.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Related Compounds

(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
3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol
CID 10883544
N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 136851378
N-[(2,6-dichlorophenyl)methoxy]-1-(4-fluorophenyl)methanimine
CID 76856168
(NZ)-N-[[1-[4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765071
(NZ)-N-[[1-[10-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765137
(NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135878482
(NE)-N-[[1-[10-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135914413
(NZ)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765102
N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 136745960
(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
1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide
CID 135540945

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The IUPAC name of (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) is (NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine is O/N=C\c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1.
What is the InChIKey of (NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The InChIKey is HIJTVHGAXUOABS-WGOQTCKBSA-O. The full InChI is InChI=1S/C22H21Cl2N4O2/c23-21-3-1-4-22(24)20(21)17-30-26-16-19-7-13-28(14-8-19)10-2-9-27-11-5-18(6-12-27)15-25-29/h1,3-8,11-16H,2,9-10,17H2/q+1/p+1/b26-16+.
What are the key properties of (NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?
(NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine has a molecular weight of 445.35 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[1-[3-[4-[(E)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135597270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).