ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium

C11H18N3O4+ — CID 155697782

IUPACethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium
SMILESCC.CO[N+](=O)OCCNC(=O)c1cccnc1
InChIInChI=1S/C9H11N3O4.C2H6/c1-15-12(14)16-6-5-11-9(13)8-3-2-4-10-7-8;1-2/h2-4,7H,5-6H2,1H3;1-2H3/p+1
InChIKeyFLKDDOBGPPPQCR-UHFFFAOYSA-O
MW256.28 g/mol
LogP1.11
Rot. Bonds6

About ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium

ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium (PubChem CID 155697782) has the molecular formula C11H18N3O4+ and a molecular weight of 256.28 g/mol. Its IUPAC name is ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium.

Molecular Properties

Compound Nameethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium
PubChem CID155697782
Molecular FormulaC11H18N3O4+
Molecular Weight256.28 g/mol
Exact Mass256.13
IUPAC Nameethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium
SMILESCC.CO[N+](=O)OCCNC(=O)c1cccnc1
InChIInChI=1S/C9H11N3O4.C2H6/c1-15-12(14)16-6-5-11-9(13)8-3-2-4-10-7-8;1-2/h2-4,7H,5-6H2,1H3;1-2H3/p+1
InChIKeyFLKDDOBGPPPQCR-UHFFFAOYSA-O
XLogP1.11
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride
CID 3017561
2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate
CID 11558535
N-(3-bromo-4-methoxybutyl)pyridine-3-carboxamide
CID 106244946
2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride
CID 21236630
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-[2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 4235481
N-octadecylpyridine-3-carboxamide
CID 3547337
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
N-[2-(3,5-difluorophenoxy)ethyl]pyridine-3-carboxamide
CID 110481998
(3-methoxyphenyl) 2-(pyridine-3-carbonylamino)ethyl carbonate;hydrochloride
CID 154774391
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667
N-pent-4-ynylpyridine-3-carboxamide
CID 103709101

Frequently Asked Questions

What is the IUPAC name of ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium?
The IUPAC name of ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium (CID 155697782) is ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium.
What is the SMILES notation for ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium?
The canonical SMILES for ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium is CC.CO[N+](=O)OCCNC(=O)c1cccnc1.
What is the InChIKey of ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium?
The InChIKey is FLKDDOBGPPPQCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N3O4.C2H6/c1-15-12(14)16-6-5-11-9(13)8-3-2-4-10-7-8;1-2/h2-4,7H,5-6H2,1H3;1-2H3/p+1.
What are the key properties of ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium?
ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium has a molecular weight of 256.28 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium is sourced from PubChem (CID 155697782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).