N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide

C14H12Cl2N3O2+ — CID 136680564

IUPACN-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide
SMILESC[n+]1ccc(C(=O)NN=Cc2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C14H11Cl2N3O2/c1-19-4-2-9(3-5-19)14(21)18-17-8-10-6-11(15)7-12(16)13(10)20/h2-8,21H,1H3/p+1
InChIKeySSTLNZAIXMDGHU-UHFFFAOYSA-O
MW325.18 g/mol
LogP2.29
Rot. Bonds3

About N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide

N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide (PubChem CID 136680564) has the molecular formula C14H12Cl2N3O2+ and a molecular weight of 325.18 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide
PubChem CID136680564
Molecular FormulaC14H12Cl2N3O2+
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC NameN-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide
SMILESC[n+]1ccc(C(=O)NN=Cc2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C14H11Cl2N3O2/c1-19-4-2-9(3-5-19)14(21)18-17-8-10-6-11(15)7-12(16)13(10)20/h2-8,21H,1H3/p+1
InChIKeySSTLNZAIXMDGHU-UHFFFAOYSA-O
XLogP2.29
TPSA65.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

4-tert-butyl-N-[4-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3365256
3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 5196693
copper;N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide;diacetate
CID 135510087
3,5-dibromo-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]benzamide
CID 137361735
1-N,4-N-bis[(E)-(2,4-dichlorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 6894297
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-fluorobenzamide
CID 137127853
[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 793144
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135623996
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenoxybenzamide
CID 137167158
N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136774361
2-(4-chlorophenyl)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135531713
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-iodobenzamide
CID 615778

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide (CID 136680564) is N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide is C[n+]1ccc(C(=O)NN=Cc2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide?
The InChIKey is SSTLNZAIXMDGHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11Cl2N3O2/c1-19-4-2-9(3-5-19)14(21)18-17-8-10-6-11(15)7-12(16)13(10)20/h2-8,21H,1H3/p+1.
What are the key properties of N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide?
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide has a molecular weight of 325.18 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide is sourced from PubChem (CID 136680564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).