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

C23H23Cl2N2O2+ — CID 11756054

IUPAC(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-[3-(4-methoxyphenyl)propyl]pyridin-1-ium-4-yl]methanimine
SMILESCOc1ccc(CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C23H23Cl2N2O2/c1-28-20-9-7-18(8-10-20)4-3-13-27-14-11-19(12-15-27)16-26-29-17-21-22(24)5-2-6-23(21)25/h2,5-12,14-16H,3-4,13,17H2,1H3/q+1/b26-16+
InChIKeyYQDDNXJWJDQWEC-WGOQTCKBSA-N
MW430.36 g/mol
LogP5.47
Rot. Bonds9

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

(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-[3-(4-methoxyphenyl)propyl]pyridin-1-ium-4-yl]methanimine (PubChem CID 11756054) has the molecular formula C23H23Cl2N2O2+ and a molecular weight of 430.36 g/mol. Its IUPAC name is (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-[3-(4-methoxyphenyl)propyl]pyridin-1-ium-4-yl]methanimine.

Molecular Properties

Compound Name(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-[3-(4-methoxyphenyl)propyl]pyridin-1-ium-4-yl]methanimine
PubChem CID11756054
Molecular FormulaC23H23Cl2N2O2+
Molecular Weight430.36 g/mol
Exact Mass429.11
IUPAC Name(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-[3-(4-methoxyphenyl)propyl]pyridin-1-ium-4-yl]methanimine
SMILESCOc1ccc(CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C23H23Cl2N2O2/c1-28-20-9-7-18(8-10-20)4-3-13-27-14-11-19(12-15-27)16-26-29-17-21-22(24)5-2-6-23(21)25/h2,5-12,14-16H,3-4,13,17H2,1H3/q+1/b26-16+
InChIKeyYQDDNXJWJDQWEC-WGOQTCKBSA-N
XLogP5.47
TPSA34.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)propyl]pyridin-1-ium-4-yl]methanimine?
The IUPAC name of (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-[3-(4-methoxyphenyl)propyl]pyridin-1-ium-4-yl]methanimine (CID 11756054) is (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-[3-(4-methoxyphenyl)propyl]pyridin-1-ium-4-yl]methanimine.
What is the SMILES notation for (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-[3-(4-methoxyphenyl)propyl]pyridin-1-ium-4-yl]methanimine?
The canonical SMILES for (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-[3-(4-methoxyphenyl)propyl]pyridin-1-ium-4-yl]methanimine is COc1ccc(CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1.
What is the InChIKey of (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-[3-(4-methoxyphenyl)propyl]pyridin-1-ium-4-yl]methanimine?
The InChIKey is YQDDNXJWJDQWEC-WGOQTCKBSA-N. The full InChI is InChI=1S/C23H23Cl2N2O2/c1-28-20-9-7-18(8-10-20)4-3-13-27-14-11-19(12-15-27)16-26-29-17-21-22(24)5-2-6-23(21)25/h2,5-12,14-16H,3-4,13,17H2,1H3/q+1/b26-16+.
What are the key properties of (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-[3-(4-methoxyphenyl)propyl]pyridin-1-ium-4-yl]methanimine?
(E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-[3-(4-methoxyphenyl)propyl]pyridin-1-ium-4-yl]methanimine has a molecular weight of 430.36 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-[3-(4-methoxyphenyl)propyl]pyridin-1-ium-4-yl]methanimine is sourced from PubChem (CID 11756054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).