N-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide

C18H18N5O+ — CID 43835788

IUPACN-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESC/C(=N\NC(=O)C[n+]1ccccc1)c1nc2ccccc2nc1C
InChIInChI=1S/C18H17N5O/c1-13-18(20-16-9-5-4-8-15(16)19-13)14(2)21-22-17(24)12-23-10-6-3-7-11-23/h3-11H,12H2,1-2H3/p+1
InChIKeyIXGGQVLABCJING-UHFFFAOYSA-O
MW320.38 g/mol
LogP1.77
Rot. Bonds4

About N-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide

N-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 43835788) has the molecular formula C18H18N5O+ and a molecular weight of 320.38 g/mol. Its IUPAC name is N-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
PubChem CID43835788
Molecular FormulaC18H18N5O+
Molecular Weight320.38 g/mol
Exact Mass320.15
IUPAC NameN-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESC/C(=N\NC(=O)C[n+]1ccccc1)c1nc2ccccc2nc1C
InChIInChI=1S/C18H17N5O/c1-13-18(20-16-9-5-4-8-15(16)19-13)14(2)21-22-17(24)12-23-10-6-3-7-11-23/h3-11H,12H2,1-2H3/p+1
InChIKeyIXGGQVLABCJING-UHFFFAOYSA-O
XLogP1.77
TPSA71.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 51.77
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

N-[1-(2-hydroxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 136762982
N-[1-(2-chlorophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506221
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 6132667
[4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate
CID 4506218
N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506053
(Z)-4-hydroxy-3-(3-methylquinoxalin-2-yl)pent-3-en-2-one
CID 135407277
(E)-4-hydroxy-3-(3-methylquinoxalin-2-yl)pent-3-en-2-one
CID 135863219
N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 2321367
N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]aniline
CID 2749305
2-pyridin-1-ium-1-yl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6132610
N-(1-benzofuran-2-ylmethyl)-3-methylquinoxaline-2-carboxamide
CID 140966924
2-[(3-methylquinoxaline-2-carbonyl)amino]benzoic acid
CID 27035862

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide (CID 43835788) is N-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide is C/C(=N\NC(=O)C[n+]1ccccc1)c1nc2ccccc2nc1C.
What is the InChIKey of N-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is IXGGQVLABCJING-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N5O/c1-13-18(20-16-9-5-4-8-15(16)19-13)14(2)21-22-17(24)12-23-10-6-3-7-11-23/h3-11H,12H2,1-2H3/p+1.
What are the key properties of N-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide?
N-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 320.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-methylquinoxalin-2-yl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 43835788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).