(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine

C22H21Cl2N2O+ — CID 10050814

IUPAC(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine
SMILESClc1cccc(Cl)c1CO/N=C/c1cc[n+](CCCc2ccccc2)cc1
InChIInChI=1S/C22H21Cl2N2O/c23-21-9-4-10-22(24)20(21)17-27-25-16-19-11-14-26(15-12-19)13-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-12,14-16H,5,8,13,17H2/q+1/b25-16+
InChIKeyQLRUDVGUKJOCFW-PCLIKHOPSA-N
MW400.33 g/mol
LogP5.46
Rot. Bonds8

About (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine

(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine (PubChem CID 10050814) has the molecular formula C22H21Cl2N2O+ and a molecular weight of 400.33 g/mol. Its IUPAC name is (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine.

Molecular Properties

Compound Name(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine
PubChem CID10050814
Molecular FormulaC22H21Cl2N2O+
Molecular Weight400.33 g/mol
Exact Mass399.10
IUPAC Name(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine
SMILESClc1cccc(Cl)c1CO/N=C/c1cc[n+](CCCc2ccccc2)cc1
InChIInChI=1S/C22H21Cl2N2O/c23-21-9-4-10-22(24)20(21)17-27-25-16-19-11-14-26(15-12-19)13-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-12,14-16H,5,8,13,17H2/q+1/b25-16+
InChIKeyQLRUDVGUKJOCFW-PCLIKHOPSA-N
XLogP5.46
TPSA25.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine?
The IUPAC name of (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine (CID 10050814) is (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine.
What is the SMILES notation for (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine?
The canonical SMILES for (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine is Clc1cccc(Cl)c1CO/N=C/c1cc[n+](CCCc2ccccc2)cc1.
What is the InChIKey of (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine?
The InChIKey is QLRUDVGUKJOCFW-PCLIKHOPSA-N. The full InChI is InChI=1S/C22H21Cl2N2O/c23-21-9-4-10-22(24)20(21)17-27-25-16-19-11-14-26(15-12-19)13-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-12,14-16H,5,8,13,17H2/q+1/b25-16+.
What are the key properties of (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine?
(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine has a molecular weight of 400.33 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine is sourced from PubChem (CID 10050814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).