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

C19H31N3O6+2 — CID 172607888

IUPAC2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
SMILESCCCCCC(C)(C)CC(=O)OC[n+]1cccc(C(=O)NCCO[N+](=O)O)c1
InChIInChI=1S/C19H30N3O6/c1-4-5-6-9-19(2,3)13-17(23)27-15-21-11-7-8-16(14-21)18(24)20-10-12-28-22(25)26/h7-8,11,14H,4-6,9-10,12-13,15H2,1-3H3,(H-,20,24,25,26)/q+1/p+1
InChIKeyCACQGKXZWZHXHM-UHFFFAOYSA-O
MW397.47 g/mol
LogP2.30
Rot. Bonds13

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

2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium (PubChem CID 172607888) has the molecular formula C19H31N3O6+2 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium.

Molecular Properties

Compound Name2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
PubChem CID172607888
Molecular FormulaC19H31N3O6+2
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Name2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
SMILESCCCCCC(C)(C)CC(=O)OC[n+]1cccc(C(=O)NCCO[N+](=O)O)c1
InChIInChI=1S/C19H30N3O6/c1-4-5-6-9-19(2,3)13-17(23)27-15-21-11-7-8-16(14-21)18(24)20-10-12-28-22(25)26/h7-8,11,14H,4-6,9-10,12-13,15H2,1-3H3,(H-,20,24,25,26)/q+1/p+1
InChIKeyCACQGKXZWZHXHM-UHFFFAOYSA-O
XLogP2.30
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
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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Related Compounds

2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 172607882
2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 123646907
2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 177333018
[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
2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium
CID 177333023
(2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 177333067
2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride
CID 10274598
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
N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide
CID 10032051
1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid
CID 58871716
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
The IUPAC name of 2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium (CID 172607888) is 2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium.
What is the SMILES notation for 2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
The canonical SMILES for 2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium is CCCCCC(C)(C)CC(=O)OC[n+]1cccc(C(=O)NCCO[N+](=O)O)c1.
What is the InChIKey of 2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
The InChIKey is CACQGKXZWZHXHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N3O6/c1-4-5-6-9-19(2,3)13-17(23)27-15-21-11-7-8-16(14-21)18(24)20-10-12-28-22(25)26/h7-8,11,14H,4-6,9-10,12-13,15H2,1-3H3,(H-,20,24,25,26)/q+1/p+1.
What are the key properties of 2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium has a molecular weight of 397.47 g/mol, XLogP of 2.30, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium is sourced from PubChem (CID 172607888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).