4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide

C13H22N3O+ — CID 22889874

IUPAC4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide
SMILESCCN(CC)CCCC(=O)N[n+]1ccccc1
InChIInChI=1S/C13H21N3O/c1-3-15(4-2)10-8-9-13(17)14-16-11-6-5-7-12-16/h5-7,11-12H,3-4,8-10H2,1-2H3/p+1
InChIKeyKQGOVSFQEOFSPZ-UHFFFAOYSA-O
MW236.34 g/mol
LogP1.17
Rot. Bonds7

About 4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide

4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide (PubChem CID 22889874) has the molecular formula C13H22N3O+ and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide.

Molecular Properties

Compound Name4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide
PubChem CID22889874
Molecular FormulaC13H22N3O+
Molecular Weight236.34 g/mol
Exact Mass236.18
IUPAC Name4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide
SMILESCCN(CC)CCCC(=O)N[n+]1ccccc1
InChIInChI=1S/C13H21N3O/c1-3-15(4-2)10-8-9-13(17)14-16-11-6-5-7-12-16/h5-7,11-12H,3-4,8-10H2,1-2H3/p+1
InChIKeyKQGOVSFQEOFSPZ-UHFFFAOYSA-O
XLogP1.17
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Acetylisoniazid
CID 71602
Crotoniazide
CID 5369886
N'-(propan-2-ylidene)isonicotinohydrazide
CID 72487
Pyridinioacetohydrazide chloride
CID 70773
Crotonaldehyde isonicotinic acid hydrazone
CID 5717190
N'-isobutylpyridine-4-carbohydrazide
CID 468611
Acetaldehyde isonicotinoyl hydrazone
CID 9574229
N-[(E)-heptylideneamino]pyridine-4-carboxamide
CID 9574838
N-[(E)-[(E)-undec-9-enylidene]amino]pyridine-4-carboxamide
CID 9574839
Isonicotinic acid, 2-ethylhydrazide
CID 16904
2-(Pyridin-3-yl)acetohydrazide
CID 409082
2-(Pyridin-4-yl)acetohydrazide
CID 460558

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide?
The IUPAC name of 4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide (CID 22889874) is 4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide.
What is the SMILES notation for 4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide?
The canonical SMILES for 4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide is CCN(CC)CCCC(=O)N[n+]1ccccc1.
What is the InChIKey of 4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide?
The InChIKey is KQGOVSFQEOFSPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21N3O/c1-3-15(4-2)10-8-9-13(17)14-16-11-6-5-7-12-16/h5-7,11-12H,3-4,8-10H2,1-2H3/p+1.
What are the key properties of 4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide?
4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide has a molecular weight of 236.34 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-N-pyridin-1-ium-1-ylbutanamide is sourced from PubChem (CID 22889874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).