(6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride

C16H18Cl2N4O4S — CID 70028922

About (6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride

(6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride (PubChem CID 70028922) has the molecular formula C16H18Cl2N4O4S and a molecular weight of 433.32 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride
• PubChem CID: 70028922
• Molecular Formula: C16H18Cl2N4O4S
• Molecular Weight: 433.32 g/mol
• Exact Mass: 432.04
• IUPAC Name: (6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride
• SMILES: Cl.NC(=O)c1cc[n+](CC=CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)cc1.[Cl-]
• InChI: InChI=1S/C16H16N4O4S.2ClH/c17-11-14(22)20-12(16(23)24)10(8-25-15(11)20)2-1-5-19-6-3-9(4-7-19)13(18)21;;/h1-4,6-7,11,15H,5,8,17H2,(H2-,18,21,23,24);2*1H/t11-,15-;;/m1../s1
• InChIKey: CRGHDBVZPMZZHT-XGVFAZNSSA-N
• XLogP: -3.36
• TPSA: 130.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.32
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride?

The IUPAC name of (6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride (CID 70028922) is (6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride.

What is the SMILES notation for (6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride?

The canonical SMILES for (6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride is Cl.NC(=O)c1cc[n+](CC=CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)cc1.[Cl-].

What is the InChIKey of (6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride?

The InChIKey is CRGHDBVZPMZZHT-XGVFAZNSSA-N. The full InChI is InChI=1S/C16H16N4O4S.2ClH/c17-11-14(22)20-12(16(23)24)10(8-25-15(11)20)2-1-5-19-6-3-9(4-7-19)13(18)21;;/h1-4,6-7,11,15H,5,8,17H2,(H2-,18,21,23,24);2*1H/t11-,15-;;/m1../s1.

What are the key properties of (6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride?

(6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride has a molecular weight of 433.32 g/mol, XLogP of -3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride is sourced from PubChem (CID 70028922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).