3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol

C16H18ClN2O2+ — CID 10883544

IUPAC3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol
SMILESOCCC[n+]1ccc(/C=N/OCc2ccccc2Cl)cc1
InChIInChI=1S/C16H18ClN2O2/c17-16-5-2-1-4-15(16)13-21-18-12-14-6-9-19(10-7-14)8-3-11-20/h1-2,4-7,9-10,12,20H,3,8,11,13H2/q+1/b18-12+
InChIKeyMFWYOVDXXVIENE-LDADJPATSA-N
MW305.79 g/mol
LogP2.56
Rot. Bonds7

About 3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol

3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol (PubChem CID 10883544) has the molecular formula C16H18ClN2O2+ and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol
PubChem CID10883544
Molecular FormulaC16H18ClN2O2+
Molecular Weight305.79 g/mol
Exact Mass305.11
IUPAC Name3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol
SMILESOCCC[n+]1ccc(/C=N/OCc2ccccc2Cl)cc1
InChIInChI=1S/C16H18ClN2O2/c17-16-5-2-1-4-15(16)13-21-18-12-14-6-9-19(10-7-14)8-3-11-20/h1-2,4-7,9-10,12,20H,3,8,11,13H2/q+1/b18-12+
InChIKeyMFWYOVDXXVIENE-LDADJPATSA-N
XLogP2.56
TPSA45.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 52.56
H-Bond Donors ≤ 51
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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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
methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate
CID 6905476
(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
N-[(2-chlorophenyl)methoxy]-1-(4-morpholin-4-ylphenyl)methanimine
CID 78766659
(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
(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
N-[(2-chlorophenyl)methoxy]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanimine
CID 53396665
(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine
CID 12604360
2-[(Z)-benzylideneamino]oxy-N-[(2-chlorophenyl)methyl]acetamide
CID 7643814
(E)-N-[(2-chlorophenyl)methoxy]-1-cyclohexylmethanimine
CID 177448995
(NZ)-N-[[1-[4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765071
(E)-N-[(4-chlorophenyl)methoxy]-1-phenylmethanimine
CID 117060747

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol (CID 10883544) is 3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol is OCCC[n+]1ccc(/C=N/OCc2ccccc2Cl)cc1.
What is the InChIKey of 3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol?
The InChIKey is MFWYOVDXXVIENE-LDADJPATSA-N. The full InChI is InChI=1S/C16H18ClN2O2/c17-16-5-2-1-4-15(16)13-21-18-12-14-6-9-19(10-7-14)8-3-11-20/h1-2,4-7,9-10,12,20H,3,8,11,13H2/q+1/b18-12+.
What are the key properties of 3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol?
3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol has a molecular weight of 305.79 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol is sourced from PubChem (CID 10883544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).