2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium

C15H23N4O3S+ — CID 145126509

IUPAC2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium
SMILESC/C(CCC(=O)NCCSCC[OH2+])=N\NC(=O)c1ccncc1
InChIInChI=1S/C15H22N4O3S/c1-12(2-3-14(21)17-8-10-23-11-9-20)18-19-15(22)13-4-6-16-7-5-13/h4-7,20H,2-3,8-11H2,1H3,(H,17,21)(H,19,22)/p+1/b18-12+
InChIKeyPUUSYDMWBCZDOB-LDADJPATSA-O
MW339.44 g/mol
LogP0.54
Rot. Bonds10

About 2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium

2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium (PubChem CID 145126509) has the molecular formula C15H23N4O3S+ and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium.

Molecular Properties

Compound Name2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium
PubChem CID145126509
Molecular FormulaC15H23N4O3S+
Molecular Weight339.44 g/mol
Exact Mass339.15
IUPAC Name2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium
SMILESC/C(CCC(=O)NCCSCC[OH2+])=N\NC(=O)c1ccncc1
InChIInChI=1S/C15H22N4O3S/c1-12(2-3-14(21)17-8-10-23-11-9-20)18-19-15(22)13-4-6-16-7-5-13/h4-7,20H,2-3,8-11H2,1H3,(H,17,21)(H,19,22)/p+1/b18-12+
InChIKeyPUUSYDMWBCZDOB-LDADJPATSA-O
XLogP0.54
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-pentan-2-ylideneamino]pyridine-4-carboxamide
CID 6114549
N-[(E)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 98157343
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 6085415
N-[(E)-1-pyridin-4-ylethylideneamino]pyridine-4-carboxamide
CID 5402716
N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 4585260
cobalt;bis(N-(1,1,1-trifluoropropan-2-ylideneamino)pyridine-4-carboxamide)
CID 50896973
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
N-[2-oxo-2-[2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]pyridine-4-carboxamide
CID 3412755
N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]pyridine-3-carboxamide
CID 3313414
N-propyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide
CID 27388
N-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide
CID 6285853
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]pyridine-4-carboxamide
CID 5394794

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium?
The IUPAC name of 2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium (CID 145126509) is 2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium.
What is the SMILES notation for 2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium?
The canonical SMILES for 2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium is C/C(CCC(=O)NCCSCC[OH2+])=N\NC(=O)c1ccncc1.
What is the InChIKey of 2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium?
The InChIKey is PUUSYDMWBCZDOB-LDADJPATSA-O. The full InChI is InChI=1S/C15H22N4O3S/c1-12(2-3-14(21)17-8-10-23-11-9-20)18-19-15(22)13-4-6-16-7-5-13/h4-7,20H,2-3,8-11H2,1H3,(H,17,21)(H,19,22)/p+1/b18-12+.
What are the key properties of 2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium?
2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium has a molecular weight of 339.44 g/mol, XLogP of 0.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4E)-4-(pyridine-4-carbonylhydrazinylidene)pentanoyl]amino]ethylsulfanyl]ethyloxidanium is sourced from PubChem (CID 145126509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).