2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium

C23H26N3O8P+2 — CID 177333018

IUPAC2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
SMILESO=C(NCCO[N+](=O)O)c1ccc[n+](COP(=O)(OCc2ccccc2)OCc2ccccc2)c1
InChIInChI=1S/C23H25N3O8P/c27-23(24-13-15-31-26(28)29)22-12-7-14-25(16-22)19-34-35(30,32-17-20-8-3-1-4-9-20)33-18-21-10-5-2-6-11-21/h1-12,14,16H,13,15,17-19H2,(H-,24,27,28,29)/q+1/p+1
InChIKeyKMVCZPGAIXMQQL-UHFFFAOYSA-O
MW503.45 g/mol
LogP3.32
Rot. Bonds14

About 2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium

2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium (PubChem CID 177333018) has the molecular formula C23H26N3O8P+2 and a molecular weight of 503.45 g/mol. Its IUPAC name is 2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium.

Molecular Properties

Compound Name2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
PubChem CID177333018
Molecular FormulaC23H26N3O8P+2
Molecular Weight503.45 g/mol
Exact Mass503.14
IUPAC Name2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
SMILESO=C(NCCO[N+](=O)O)c1ccc[n+](COP(=O)(OCc2ccccc2)OCc2ccccc2)c1
InChIInChI=1S/C23H25N3O8P/c27-23(24-13-15-31-26(28)29)22-12-7-14-25(16-22)19-34-35(30,32-17-20-8-3-1-4-9-20)33-18-21-10-5-2-6-11-21/h1-12,14,16H,13,15,17-19H2,(H-,24,27,28,29)/q+1/p+1
InChIKeyKMVCZPGAIXMQQL-UHFFFAOYSA-O
XLogP3.32
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium with MolForge

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Related Compounds

2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 172607882
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
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
[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-benzamidoethyl nitrate
CID 10536408
1-methyl-N-(2-phenylethyl)pyridin-1-ium-3-carboxamide
CID 13473407
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
methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate
CID 4041208
(2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 177333067
4-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 99818504

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
The IUPAC name of 2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium (CID 177333018) is 2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium.
What is the SMILES notation for 2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
The canonical SMILES for 2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium is O=C(NCCO[N+](=O)O)c1ccc[n+](COP(=O)(OCc2ccccc2)OCc2ccccc2)c1.
What is the InChIKey of 2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
The InChIKey is KMVCZPGAIXMQQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O8P/c27-23(24-13-15-31-26(28)29)22-12-7-14-25(16-22)19-34-35(30,32-17-20-8-3-1-4-9-20)33-18-21-10-5-2-6-11-21/h1-12,14,16H,13,15,17-19H2,(H-,24,27,28,29)/q+1/p+1.
What are the key properties of 2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium has a molecular weight of 503.45 g/mol, XLogP of 3.32, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium is sourced from PubChem (CID 177333018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).