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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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).