(6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride

About (6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride

(6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride (PubChem CID 22823052) has the molecular formula C14H17Cl2N3O4S and a molecular weight of 394.28 g/mol. Its IUPAC name is (6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Name	(6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
PubChem CID	22823052
Molecular Formula	C14H17Cl2N3O4S
Molecular Weight	394.28 g/mol
Exact Mass	393.03
IUPAC Name	(6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
SMILES	Cl.Cl.NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(CO)c3)CS[C@@H]12
InChI	InChI=1S/C14H15N3O4S.2ClH/c15-10-12(19)17-11(14(20)21)9(7-22-13(10)17)5-16-3-1-2-8(4-16)6-18;;/h1-4,10,13,18H,5-7,15H2;2*1H/t10?,13-;;/m0../s1
InChIKey	OAHRTDBWPJLTFI-JQRWPJOOSA-N
XLogP	-1.44
TPSA	110.57 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.28
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The IUPAC name of (6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride (CID 22823052) is (6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride.

What is the SMILES notation for (6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The canonical SMILES for (6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride is Cl.Cl.NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(CO)c3)CS[C@@H]12.

What is the InChIKey of (6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The InChIKey is OAHRTDBWPJLTFI-JQRWPJOOSA-N. The full InChI is InChI=1S/C14H15N3O4S.2ClH/c15-10-12(19)17-11(14(20)21)9(7-22-13(10)17)5-16-3-1-2-8(4-16)6-18;;/h1-4,10,13,18H,5-7,15H2;2*1H/t10?,13-;;/m0../s1.

What are the key properties of (6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

(6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride has a molecular weight of 394.28 g/mol, XLogP of -1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-amino-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride is sourced from PubChem (CID 22823052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).