4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide

C15H14Cl3N4O3+ — CID 135905967

IUPAC4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)cc(OC)c1
InChIInChI=1S/C15H13Cl3N4O3/c1-24-8-3-7(4-9(5-8)25-2)6-20-22-15(23)13-10(16)12(19)11(17)14(18)21-13/h3-6H,1-2H3,(H2,19,21)(H,22,23)/p+1/b20-6-
InChIKeyWCWBEERQVNBDQA-IOXNKQMXSA-O
MW404.66 g/mol
LogP2.82
Rot. Bonds5

About 4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide

4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide (PubChem CID 135905967) has the molecular formula C15H14Cl3N4O3+ and a molecular weight of 404.66 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide
PubChem CID135905967
Molecular FormulaC15H14Cl3N4O3+
Molecular Weight404.66 g/mol
Exact Mass403.01
IUPAC Name4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)cc(OC)c1
InChIInChI=1S/C15H13Cl3N4O3/c1-24-8-3-7(4-9(5-8)25-2)6-20-22-15(23)13-10(16)12(19)11(17)14(18)21-13/h3-6H,1-2H3,(H2,19,21)(H,22,23)/p+1/b20-6-
InChIKeyWCWBEERQVNBDQA-IOXNKQMXSA-O
XLogP2.82
TPSA100.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.66
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide
CID 135904782
4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide
CID 135850574
4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide
CID 135590406
N-[(3,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 2641916
4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide
CID 135701996
ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate
CID 2643044
4-tert-butyl-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 7414381
N,N'-bis[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3-oxopentanediamide
CID 44621401
N-[(3,5-dimethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 2643472
N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 6133035
N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 7231244
N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215270

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide (CID 135905967) is 4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide is COc1cc(/C=N\NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)cc(OC)c1.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide?
The InChIKey is WCWBEERQVNBDQA-IOXNKQMXSA-O. The full InChI is InChI=1S/C15H13Cl3N4O3/c1-24-8-3-7(4-9(5-8)25-2)6-20-22-15(23)13-10(16)12(19)11(17)14(18)21-13/h3-6H,1-2H3,(H2,19,21)(H,22,23)/p+1/b20-6-.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide has a molecular weight of 404.66 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 135905967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).