[1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H26N3O3S2+ — CID 67743587

IUPAC[1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCCCCN[n+]1ccc(SCOC(=O)C2=CCS[C@H]3CC(=O)N23)cc1
InChIInChI=1S/C19H26N3O3S2/c1-2-3-4-5-9-20-21-10-6-15(7-11-21)27-14-25-19(24)16-8-12-26-18-13-17(23)22(16)18/h6-8,10-11,18,20H,2-5,9,12-14H2,1H3/q+1/t18-/m0/s1
InChIKeyROOSODHZVNGEHU-SFHVURJKSA-N
MW408.57 g/mol
LogP2.88
Rot. Bonds10

About [1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67743587) has the molecular formula C19H26N3O3S2+ and a molecular weight of 408.57 g/mol. Its IUPAC name is [1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name[1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID67743587
Molecular FormulaC19H26N3O3S2+
Molecular Weight408.57 g/mol
Exact Mass408.14
IUPAC Name[1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCCCCN[n+]1ccc(SCOC(=O)C2=CCS[C@H]3CC(=O)N23)cc1
InChIInChI=1S/C19H26N3O3S2/c1-2-3-4-5-9-20-21-10-6-15(7-11-21)27-14-25-19(24)16-8-12-26-18-13-17(23)22(16)18/h6-8,10-11,18,20H,2-5,9,12-14H2,1H3/q+1/t18-/m0/s1
InChIKeyROOSODHZVNGEHU-SFHVURJKSA-N
XLogP2.88
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid
CID 152568147
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
CID 131713478
[5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88625668
(6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70598761
3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174597223
(8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid
CID 21323920
1-[2-(4-fluorophenyl)sulfanylacetyl]-N-pentylpiperidine-4-carboxamide
CID 55717756
heptyl 2-(phenylsulfanylmethoxy)benzoate
CID 23321453
potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70530826
methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4685424
butane;(Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(hexylamino)but-2-enamide;ethane
CID 145477988
sodium 2-(4-dodecylphenyl)sulfanylacetate
CID 139931915

Frequently Asked Questions

What is the IUPAC name of [1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of [1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67743587) is [1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for [1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for [1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCCCCN[n+]1ccc(SCOC(=O)C2=CCS[C@H]3CC(=O)N23)cc1.
What is the InChIKey of [1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ROOSODHZVNGEHU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26N3O3S2/c1-2-3-4-5-9-20-21-10-6-15(7-11-21)27-14-25-19(24)16-8-12-26-18-13-17(23)22(16)18/h6-8,10-11,18,20H,2-5,9,12-14H2,1H3/q+1/t18-/m0/s1.
What are the key properties of [1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
[1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 408.57 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67743587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).