benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium

C18H22N4O2 — CID 131666000

IUPACbenzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium
SMILESC[N+](C)(CCNC(=O)c1ccc(/C=N/[O-])nc1)Cc1ccccc1
InChIInChI=1S/C18H22N4O2/c1-22(2,14-15-6-4-3-5-7-15)11-10-19-18(23)16-8-9-17(13-21-24)20-12-16/h3-9,12-13H,10-11,14H2,1-2H3,(H-,19,20,23,24)
InChIKeyRVRNYYNIRYXSDP-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.00
Rot. Bonds7

About benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium

benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium (PubChem CID 131666000) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium
PubChem CID131666000
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Namebenzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium
SMILESC[N+](C)(CCNC(=O)c1ccc(/C=N/[O-])nc1)Cc1ccccc1
InChIInChI=1S/C18H22N4O2/c1-22(2,14-15-6-4-3-5-7-15)11-10-19-18(23)16-8-9-17(13-21-24)20-12-16/h3-9,12-13H,10-11,14H2,1-2H3,(H-,19,20,23,24)
InChIKeyRVRNYYNIRYXSDP-UHFFFAOYSA-N
XLogP2.00
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[benzyl(methyl)amino]ethyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide
CID 135513618
N-[2-[benzyl(methyl)amino]ethyl]-6-[(Z)-hydroxyiminomethyl]pyridine-3-carboxamide
CID 135873461
6-(hydroxyiminomethyl)-N-propylpyridine-3-carboxamide
CID 135500225
benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135495469
6-methyl-N-[2-[(2-phenylacetyl)amino]ethyl]pyridine-3-carboxamide
CID 6498633
N-(2-aminoethyl)-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide
CID 135495466
bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate
CID 87998087
benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135581307
6-[(E)-hydroxyiminomethyl]-N-[2-(pyridine-4-carbonylamino)ethyl]pyridine-3-carboxamide
CID 135644447
benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium
CID 139793402
N-(4-aminobutyl)-6-(hydroxyiminomethyl)pyridine-3-carboxamide
CID 135503305
N-[2-(2-hydroxyethylamino)ethyl]-6-[(Z)-hydroxyiminomethyl]pyridine-3-carboxamide
CID 136801858

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium?
The IUPAC name of benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium (CID 131666000) is benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium.
What is the SMILES notation for benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium?
The canonical SMILES for benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium is C[N+](C)(CCNC(=O)c1ccc(/C=N/[O-])nc1)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium?
The InChIKey is RVRNYYNIRYXSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-22(2,14-15-6-4-3-5-7-15)11-10-19-18(23)16-8-9-17(13-21-24)20-12-16/h3-9,12-13H,10-11,14H2,1-2H3,(H-,19,20,23,24).
What are the key properties of benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium?
benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium has a molecular weight of 326.40 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium is sourced from PubChem (CID 131666000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).