2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium

C18H28N4O6+2 — CID 123646907

IUPAC2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
SMILESCC(NC(=O)OC[n+]1cccc(C(=O)NCCO[N+](=O)O)c1)C1CCCCC1
InChIInChI=1S/C18H26N4O6/c1-14(15-6-3-2-4-7-15)20-18(24)27-13-21-10-5-8-16(12-21)17(23)19-9-11-28-22(25)26/h5,8,10,12,14-15H,2-4,6-7,9,11,13H2,1H3,(H-2,19,20,23,24,25,26)/p+2
InChIKeyNEUDVJQCTUYBDY-UHFFFAOYSA-P
MW396.44 g/mol
LogP1.46
Rot. Bonds9

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

2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium (PubChem CID 123646907) has the molecular formula C18H28N4O6+2 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium.

Molecular Properties

Compound Name2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
PubChem CID123646907
Molecular FormulaC18H28N4O6+2
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Name2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
SMILESCC(NC(=O)OC[n+]1cccc(C(=O)NCCO[N+](=O)O)c1)C1CCCCC1
InChIInChI=1S/C18H26N4O6/c1-14(15-6-3-2-4-7-15)20-18(24)27-13-21-10-5-8-16(12-21)17(23)19-9-11-28-22(25)26/h5,8,10,12,14-15H,2-4,6-7,9,11,13H2,1H3,(H-2,19,20,23,24,25,26)/p+2
InChIKeyNEUDVJQCTUYBDY-UHFFFAOYSA-P
XLogP1.46
TPSA120.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate
CID 88995804
1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate
CID 177029687
[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate
CID 66555302
2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 172607888
2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 177333018
2-hydroxyethyl N-[(1S)-1-cycloheptylethyl]carbamate
CID 81392829
3-(aminomethyl)-N-(1-cyclohexylethyl)benzamide
CID 55069258
(2S)-2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid
CID 71498597
2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride
CID 169425588
3-amino-N-(1-cyclohexylethyl)benzamide
CID 62404995
(2S,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid
CID 139485303
(3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid
CID 160724673

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
The IUPAC name of 2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium (CID 123646907) is 2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium.
What is the SMILES notation for 2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
The canonical SMILES for 2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium is CC(NC(=O)OC[n+]1cccc(C(=O)NCCO[N+](=O)O)c1)C1CCCCC1.
What is the InChIKey of 2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
The InChIKey is NEUDVJQCTUYBDY-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H26N4O6/c1-14(15-6-3-2-4-7-15)20-18(24)27-13-21-10-5-8-16(12-21)17(23)19-9-11-28-22(25)26/h5,8,10,12,14-15H,2-4,6-7,9,11,13H2,1H3,(H-2,19,20,23,24,25,26)/p+2.
What are the key properties of 2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium has a molecular weight of 396.44 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium is sourced from PubChem (CID 123646907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).