2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium

C18H30ClN4O9Y+ — CID 177333023

IUPAC2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium
SMILESCCOC.COCl.O=C(NCCO[N+](=O)O)c1ccc[n+](COO)c1.O=CC1=CCC[N-]1.[Y]
InChIInChI=1S/C9H11N3O6.C5H6NO.C3H8O.CH3ClO.Y/c13-9(10-3-5-17-12(14)15)8-2-1-4-11(6-8)7-18-16;7-4-5-2-1-3-6-5;1-3-4-2;1-3-2;/h1-2,4,6H,3,5,7H2,(H-2,10,13,14,15,16);2,4H,1,3H2;3H2,1-2H3;1H3;/q;-1;;;/p+2
InChIKeyWUUIWZVGYFEZDR-UHFFFAOYSA-P
MW570.82 g/mol
LogP1.53
Rot. Bonds9

About 2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium

2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium (PubChem CID 177333023) has the molecular formula C18H30ClN4O9Y+ and a molecular weight of 570.82 g/mol. Its IUPAC name is 2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium.

Molecular Properties

Compound Name2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium
PubChem CID177333023
Molecular FormulaC18H30ClN4O9Y+
Molecular Weight570.82 g/mol
Exact Mass570.08
IUPAC Name2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium
SMILESCCOC.COCl.O=C(NCCO[N+](=O)O)c1ccc[n+](COO)c1.O=CC1=CCC[N-]1.[Y]
InChIInChI=1S/C9H11N3O6.C5H6NO.C3H8O.CH3ClO.Y/c13-9(10-3-5-17-12(14)15)8-2-1-4-11(6-8)7-18-16;7-4-5-2-1-3-6-5;1-3-4-2;1-3-2;/h1-2,4,6H,3,5,7H2,(H-2,10,13,14,15,16);2,4H,1,3H2;3H2,1-2H3;1H3;/q;-1;;;/p+2
InChIKeyWUUIWZVGYFEZDR-UHFFFAOYSA-P
XLogP1.53
TPSA161.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.82
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 172607882
2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 177333018
2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 172607888
2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 123646907
[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate
CID 88995804
[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate
CID 66555302
2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate
CID 175674738
dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate
CID 175674745
2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride
CID 10274598
(2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 177333067
1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate
CID 177029687
2-benzamidoethyl nitrate
CID 10536408

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium?
The IUPAC name of 2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium (CID 177333023) is 2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium.
What is the SMILES notation for 2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium?
The canonical SMILES for 2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium is CCOC.COCl.O=C(NCCO[N+](=O)O)c1ccc[n+](COO)c1.O=CC1=CCC[N-]1.[Y].
What is the InChIKey of 2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium?
The InChIKey is WUUIWZVGYFEZDR-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H11N3O6.C5H6NO.C3H8O.CH3ClO.Y/c13-9(10-3-5-17-12(14)15)8-2-1-4-11(6-8)7-18-16;7-4-5-2-1-3-6-5;1-3-4-2;1-3-2;/h1-2,4,6H,3,5,7H2,(H-2,10,13,14,15,16);2,4H,1,3H2;3H2,1-2H3;1H3;/q;-1;;;/p+2.
What are the key properties of 2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium?
2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium has a molecular weight of 570.82 g/mol, XLogP of 1.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium is sourced from PubChem (CID 177333023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).