1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide

C16H20N4O3+2 — CID 72542341

IUPAC1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
SMILESCCON=Cc1cccc[n+]1COC[n+]1ccc(C(N)=O)cc1
InChIInChI=1S/C16H19N4O3/c1-2-23-18-11-15-5-3-4-8-20(15)13-22-12-19-9-6-14(7-10-19)16(17)21/h3-11H,2,12-13H2,1H3,(H-,17,21)/q+1/p+1
InChIKeyHHVGAVAKIVJKIZ-UHFFFAOYSA-O
MW316.36 g/mol
LogP0.36
Rot. Bonds8

About 1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide

1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide (PubChem CID 72542341) has the molecular formula C16H20N4O3+2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
PubChem CID72542341
Molecular FormulaC16H20N4O3+2
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
SMILESCCON=Cc1cccc[n+]1COC[n+]1ccc(C(N)=O)cc1
InChIInChI=1S/C16H19N4O3/c1-2-23-18-11-15-5-3-4-8-20(15)13-22-12-19-9-6-14(7-10-19)16(17)21/h3-11H,2,12-13H2,1H3,(H-,17,21)/q+1/p+1
InChIKeyHHVGAVAKIVJKIZ-UHFFFAOYSA-O
XLogP0.36
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;methanesulfonate
CID 153485148
1-[[2-[(Z)-hydroxyiminomethyl]-6-tritiopyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide dichloride
CID 135855790
1-[[2-[(E)-hydroxyiminomethyl]-6-tritiopyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide dichloride
CID 135525271
1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone
CID 135959478
1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide
CID 135770300
1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
CID 172916187
1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]butan-1-one dichloride
CID 135959449
(NE)-N-[[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135525269
1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride
CID 11807386
[1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone
CID 173451304
(NE)-N-[[1-[[(Z)-4-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]but-2-enoxy]methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135894071
(NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride
CID 135765104

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide (CID 72542341) is 1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide is CCON=Cc1cccc[n+]1COC[n+]1ccc(C(N)=O)cc1.
What is the InChIKey of 1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide?
The InChIKey is HHVGAVAKIVJKIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N4O3/c1-2-23-18-11-15-5-3-4-8-20(15)13-22-12-19-9-6-14(7-10-19)16(17)21/h3-11H,2,12-13H2,1H3,(H-,17,21)/q+1/p+1.
What are the key properties of 1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide?
1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 0.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 72542341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).