[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate

C15H16N3O4+ — CID 135461589

IUPAC[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ON=C(N)c2cccc[nH+]2)cc1OC
InChIInChI=1S/C15H15N3O4/c1-20-12-7-6-10(9-13(12)21-2)15(19)22-18-14(16)11-5-3-4-8-17-11/h3-9H,1-2H3,(H2,16,18)/p+1
InChIKeyYSTZVPDUPBOACA-UHFFFAOYSA-O
MW302.31 g/mol
LogP1.00
Rot. Bonds5

About [[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate

[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate (PubChem CID 135461589) has the molecular formula C15H16N3O4+ and a molecular weight of 302.31 g/mol. Its IUPAC name is [[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate
PubChem CID135461589
Molecular FormulaC15H16N3O4+
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ON=C(N)c2cccc[nH+]2)cc1OC
InChIInChI=1S/C15H15N3O4/c1-20-12-7-6-10(9-13(12)21-2)15(19)22-18-14(16)11-5-3-4-8-17-11/h3-9H,1-2H3,(H2,16,18)/p+1
InChIKeyYSTZVPDUPBOACA-UHFFFAOYSA-O
XLogP1.00
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate
CID 135525918
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 6106202
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911087
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 135479158
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate
CID 135443260
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2903300
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate
CID 19294020
[(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate
CID 127243813

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate?
The IUPAC name of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate (CID 135461589) is [[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate.
What is the SMILES notation for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate?
The canonical SMILES for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate is COc1ccc(C(=O)ON=C(N)c2cccc[nH+]2)cc1OC.
What is the InChIKey of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate?
The InChIKey is YSTZVPDUPBOACA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O4/c1-20-12-7-6-10(9-13(12)21-2)15(19)22-18-14(16)11-5-3-4-8-17-11/h3-9H,1-2H3,(H2,16,18)/p+1.
What are the key properties of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate?
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate has a molecular weight of 302.31 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate is sourced from PubChem (CID 135461589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).