benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide

C21H23I2N3O3 — CID 173451306

IUPACbenzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
SMILESC[n+]1cccc(C(=O)OCc2ccccc2)c1.C[n+]1ccccc1C=NO.[I-].[I-]
InChIInChI=1S/C14H14NO2.C7H8N2O.2HI/c1-15-9-5-8-13(10-15)14(16)17-11-12-6-3-2-4-7-12;1-9-5-3-2-4-7(9)6-8-10;;/h2-10H,11H2,1H3;2-6H,1H3;2*1H/q+1;;;/p-1
InChIKeyCYEYJBMZGMOWNP-UHFFFAOYSA-M
MW619.24 g/mol
LogP-3.80
Rot. Bonds4

About benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide

benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide (PubChem CID 173451306) has the molecular formula C21H23I2N3O3 and a molecular weight of 619.24 g/mol. Its IUPAC name is benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide.

Molecular Properties

Compound Namebenzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
PubChem CID173451306
Molecular FormulaC21H23I2N3O3
Molecular Weight619.24 g/mol
Exact Mass618.98
IUPAC Namebenzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
SMILESC[n+]1cccc(C(=O)OCc2ccccc2)c1.C[n+]1ccccc1C=NO.[I-].[I-]
InChIInChI=1S/C14H14NO2.C7H8N2O.2HI/c1-15-9-5-8-13(10-15)14(16)17-11-12-6-3-2-4-7-12;1-9-5-3-2-4-7(9)6-8-10;;/h2-10H,11H2,1H3;2-6H,1H3;2*1H/q+1;;;/p-1
InChIKeyCYEYJBMZGMOWNP-UHFFFAOYSA-M
XLogP-3.80
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.24
LogP ≤ 5-3.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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_1', 'substructure': 'N/A'}

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Related Compounds

butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
CID 173451305
8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 11671438
(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate
CID 135959466
methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
CID 135573580
hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
CID 135959467
benzyl benzoate
CID 2345
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
but-2-enyl 1-methylpyridin-1-ium-3-carboxylate
CID 70623864
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
CID 138705862
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate
CID 59745063
benzyl 4-acetylbenzoate
CID 590101
benzyl acetate;benzyl benzoate
CID 158805672

Frequently Asked Questions

What is the IUPAC name of benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide?
The IUPAC name of benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide (CID 173451306) is benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide.
What is the SMILES notation for benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide?
The canonical SMILES for benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide is C[n+]1cccc(C(=O)OCc2ccccc2)c1.C[n+]1ccccc1C=NO.[I-].[I-].
What is the InChIKey of benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide?
The InChIKey is CYEYJBMZGMOWNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14NO2.C7H8N2O.2HI/c1-15-9-5-8-13(10-15)14(16)17-11-12-6-3-2-4-7-12;1-9-5-3-2-4-7(9)6-8-10;;/h2-10H,11H2,1H3;2-6H,1H3;2*1H/q+1;;;/p-1.
What are the key properties of benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide?
benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide has a molecular weight of 619.24 g/mol, XLogP of -3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide is sourced from PubChem (CID 173451306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).