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

C22H21BrCl2N2O — CID 10050813

IUPAC(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine bromide
SMILESClc1cccc(Cl)c1CO/N=C/c1cc[n+](CCCc2ccccc2)cc1.[Br-]
InChIInChI=1S/C22H21Cl2N2O.BrH/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;1H/q+1;/p-1/b25-16+;
InChIKeyVNOVHRIKWCZABV-SRTPWMEPSA-M
MW480.23 g/mol
LogP2.47
Rot. Bonds8

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

(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine bromide (PubChem CID 10050813) has the molecular formula C22H21BrCl2N2O and a molecular weight of 480.23 g/mol. Its IUPAC name is (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine bromide.

Molecular Properties

Compound Name(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine bromide
PubChem CID10050813
Molecular FormulaC22H21BrCl2N2O
Molecular Weight480.23 g/mol
Exact Mass478.02
IUPAC Name(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine bromide
SMILESClc1cccc(Cl)c1CO/N=C/c1cc[n+](CCCc2ccccc2)cc1.[Br-]
InChIInChI=1S/C22H21Cl2N2O.BrH/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;1H/q+1;/p-1/b25-16+;
InChIKeyVNOVHRIKWCZABV-SRTPWMEPSA-M
XLogP2.47
TPSA25.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.23
LogP ≤ 52.47
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 bromide?
The IUPAC name of (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine bromide (CID 10050813) is (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine bromide.
What is the SMILES notation for (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine bromide?
The canonical SMILES for (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine bromide is Clc1cccc(Cl)c1CO/N=C/c1cc[n+](CCCc2ccccc2)cc1.[Br-].
What is the InChIKey of (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine bromide?
The InChIKey is VNOVHRIKWCZABV-SRTPWMEPSA-M. The full InChI is InChI=1S/C22H21Cl2N2O.BrH/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;1H/q+1;/p-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 bromide?
(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]methanimine bromide has a molecular weight of 480.23 g/mol, XLogP of 2.47, 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 bromide is sourced from PubChem (CID 10050813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).