benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium

C20H28N4O2+2 — CID 135495469

IUPACbenzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
SMILESC[n+]1cc(C(=O)NCCC[N+](C)(C)Cc2ccccc2)ccc1/C=N/O
InChIInChI=1S/C20H26N4O2/c1-23-15-18(10-11-19(23)14-22-26)20(25)21-12-7-13-24(2,3)16-17-8-5-4-6-9-17/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3/p+2
InChIKeyMRICCXXBEVJJST-UHFFFAOYSA-P
MW356.47 g/mol
LogP1.72
Rot. Bonds8

About benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium

benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium (PubChem CID 135495469) has the molecular formula C20H28N4O2+2 and a molecular weight of 356.47 g/mol. Its IUPAC name is benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
PubChem CID135495469
Molecular FormulaC20H28N4O2+2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Namebenzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
SMILESC[n+]1cc(C(=O)NCCC[N+](C)(C)Cc2ccccc2)ccc1/C=N/O
InChIInChI=1S/C20H26N4O2/c1-23-15-18(10-11-19(23)14-22-26)20(25)21-12-7-13-24(2,3)16-17-8-5-4-6-9-17/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3/p+2
InChIKeyMRICCXXBEVJJST-UHFFFAOYSA-P
XLogP1.72
TPSA65.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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

benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135581307
3-[[6-(hydroxyiminomethyl)-1-methylpyridin-1-ium-3-carbonyl]amino]propyl-trimethylazanium
CID 135416210
2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium
CID 135648159
N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide
CID 135840112
benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819
3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
CID 87782672
benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium
CID 139793402
benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium
CID 131666000
benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide
CID 17190134
benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium
CID 143087544
(4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium
CID 158146250
benzyl-(3-carboxypropyl)-dimethylazanium
CID 90655213

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium?
The IUPAC name of benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium (CID 135495469) is benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium.
What is the SMILES notation for benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium?
The canonical SMILES for benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium is C[n+]1cc(C(=O)NCCC[N+](C)(C)Cc2ccccc2)ccc1/C=N/O.
What is the InChIKey of benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium?
The InChIKey is MRICCXXBEVJJST-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H26N4O2/c1-23-15-18(10-11-19(23)14-22-26)20(25)21-12-7-13-24(2,3)16-17-8-5-4-6-9-17/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3/p+2.
What are the key properties of benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium?
benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium has a molecular weight of 356.47 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium is sourced from PubChem (CID 135495469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).