benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide

C13H20IN3O2 — CID 17190134

IUPACbenzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide
SMILESC[N+](C)(CCNC(=O)/C=N/O)Cc1ccccc1.[I-]
InChIInChI=1S/C13H19N3O2.HI/c1-16(2,9-8-14-13(17)10-15-18)11-12-6-4-3-5-7-12;/h3-7,10H,8-9,11H2,1-2H3,(H-,14,17,18);1H
InChIKeySRSQBEOCAYHCAW-UHFFFAOYSA-N
MW377.23 g/mol
LogP-2.16
Rot. Bonds6

About benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide

benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide (PubChem CID 17190134) has the molecular formula C13H20IN3O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide.

Molecular Properties

Compound Namebenzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide
PubChem CID17190134
Molecular FormulaC13H20IN3O2
Molecular Weight377.23 g/mol
Exact Mass377.06
IUPAC Namebenzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide
SMILESC[N+](C)(CCNC(=O)/C=N/O)Cc1ccccc1.[I-]
InChIInChI=1S/C13H19N3O2.HI/c1-16(2,9-8-14-13(17)10-15-18)11-12-6-4-3-5-7-12;/h3-7,10H,8-9,11H2,1-2H3,(H-,14,17,18);1H
InChIKeySRSQBEOCAYHCAW-UHFFFAOYSA-N
XLogP-2.16
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 5-2.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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

bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate
CID 87998087
2-[[(2Z)-2-hydroxyiminoacetyl]amino]ethyl-trimethylazanium
CID 28816307
(2E)-2-hydroxyimino-N-[3-[3-(2-phenylethylamino)propylamino]propyl]acetamide
CID 75538776
benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819
benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium
CID 131666000
benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135495469
benzyl-(3-carboxypropyl)-dimethylazanium
CID 90655213
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
CID 139074114
benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135581307
benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium
CID 143087544
benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate
CID 87376454
2-anilinoethyl-dimethyl-[(4-methylphenyl)methyl]azanium
CID 23460203

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide?
The IUPAC name of benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide (CID 17190134) is benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide.
What is the SMILES notation for benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide?
The canonical SMILES for benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide is C[N+](C)(CCNC(=O)/C=N/O)Cc1ccccc1.[I-].
What is the InChIKey of benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide?
The InChIKey is SRSQBEOCAYHCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.HI/c1-16(2,9-8-14-13(17)10-15-18)11-12-6-4-3-5-7-12;/h3-7,10H,8-9,11H2,1-2H3,(H-,14,17,18);1H.
What are the key properties of benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide?
benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide has a molecular weight of 377.23 g/mol, XLogP of -2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide is sourced from PubChem (CID 17190134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).