4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide

C15H14Cl3N4O2+ — CID 135830115

IUPAC4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
SMILESCOc1ccccc1/C(C)=N/NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C15H13Cl3N4O2/c1-7(8-5-3-4-6-9(8)24-2)21-22-15(23)13-10(16)12(19)11(17)14(18)20-13/h3-6H,1-2H3,(H2,19,20)(H,22,23)/p+1/b21-7+
InChIKeyLQXULJXJPGVZAO-QPSGOUHRSA-O
MW388.66 g/mol
LogP3.21
Rot. Bonds4

About 4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide

4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide (PubChem CID 135830115) has the molecular formula C15H14Cl3N4O2+ and a molecular weight of 388.66 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
PubChem CID135830115
Molecular FormulaC15H14Cl3N4O2+
Molecular Weight388.66 g/mol
Exact Mass387.02
IUPAC Name4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
SMILESCOc1ccccc1/C(C)=N/NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C15H13Cl3N4O2/c1-7(8-5-3-4-6-9(8)24-2)21-22-15(23)13-10(16)12(19)11(17)14(18)20-13/h3-6H,1-2H3,(H2,19,20)(H,22,23)/p+1/b21-7+
InChIKeyLQXULJXJPGVZAO-QPSGOUHRSA-O
XLogP3.21
TPSA90.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.66
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-(2-methoxyphenyl)ethylideneamino]pyridine-2-carboxamide
CID 9214603
4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
CID 135850551
4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
CID 135911889
4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide
CID 135867652
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-methoxybenzamide
CID 144899093
N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]pyridine-4-carboxamide
CID 7937174
N'-[(Z)-1-(2-methoxyphenyl)ethylideneamino]-N-propan-2-yloxamide
CID 9351436
N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 8826111
2-chloro-N-[1-(2-hydroxy-3-methoxyphenyl)ethylideneamino]benzamide
CID 137028983
N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-2-methylbenzamide
CID 8862909
N-[(E)-1-(2-methoxy-4-methylphenyl)ethylideneamino]-2-methylbenzamide
CID 75459911
2-methoxy-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 6152790

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide (CID 135830115) is 4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide is COc1ccccc1/C(C)=N/NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide?
The InChIKey is LQXULJXJPGVZAO-QPSGOUHRSA-O. The full InChI is InChI=1S/C15H13Cl3N4O2/c1-7(8-5-3-4-6-9(8)24-2)21-22-15(23)13-10(16)12(19)11(17)14(18)20-13/h3-6H,1-2H3,(H2,19,20)(H,22,23)/p+1/b21-7+.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide has a molecular weight of 388.66 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 135830115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).