ethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium

C14H19N3O — CID 91327061

IUPACethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium
SMILESC=N/C=C\C(=C/C)c1cc([NH2+][CH-]C)c(=O)[nH]c1C
InChIInChI=1S/C14H19N3O/c1-5-11(7-8-15-4)12-9-13(16-6-2)14(18)17-10(12)3/h5-9H,4,16H2,1-3H3,(H,17,18)/b8-7-,11-5+
InChIKeyCEACDADMVTWCCB-LTCQKBRTSA-N
MW245.33 g/mol
LogP1.68
Rot. Bonds5

About ethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium

ethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium (PubChem CID 91327061) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is ethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium.

Molecular Properties

Compound Nameethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium
PubChem CID91327061
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Nameethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium
SMILESC=N/C=C\C(=C/C)c1cc([NH2+][CH-]C)c(=O)[nH]c1C
InChIInChI=1S/C14H19N3O/c1-5-11(7-8-15-4)12-9-13(16-6-2)14(18)17-10(12)3/h5-9H,4,16H2,1-3H3,(H,17,18)/b8-7-,11-5+
InChIKeyCEACDADMVTWCCB-LTCQKBRTSA-N
XLogP1.68
TPSA61.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5,6-dimethyl-3-(methylamino)-1H-pyridin-2-one
CID 60092871
2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide
CID 88957537
(E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hept-2-enamide
CID 121464212
(E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide
CID 121464236
2-amino-N-(2-oxo-4-propyl-1H-pyridin-3-yl)acetamide
CID 123232736
N,7-diethyl-8,9-dihydropyrido[1,2-a]azepine-6-carboxamide
CID 123585966
N,4-dimethyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enamide
CID 123946513
3-amino-5-[(3E)-penta-1,3-dien-3-yl]-1H-pyridin-2-one
CID 129100498
3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one
CID 129100499
N-(5-methyl-2-oxo-1H-pyridin-3-yl)acetamide
CID 130007016
3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one
CID 137457795
N-[(3E,5E)-6-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-methylocta-1,3,5,7-tetraen-4-yl]acetamide
CID 137475859

Frequently Asked Questions

What is the IUPAC name of ethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium?
The IUPAC name of ethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium (CID 91327061) is ethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium.
What is the SMILES notation for ethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium?
The canonical SMILES for ethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium is C=N/C=C\C(=C/C)c1cc([NH2+][CH-]C)c(=O)[nH]c1C.
What is the InChIKey of ethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium?
The InChIKey is CEACDADMVTWCCB-LTCQKBRTSA-N. The full InChI is InChI=1S/C14H19N3O/c1-5-11(7-8-15-4)12-9-13(16-6-2)14(18)17-10(12)3/h5-9H,4,16H2,1-3H3,(H,17,18)/b8-7-,11-5+.
What are the key properties of ethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium?
ethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium has a molecular weight of 245.33 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[6-methyl-5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridin-3-yl]azanium is sourced from PubChem (CID 91327061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).