3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H38Cl2N4O7S3+2 — CID 20671718

About 3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 20671718) has the molecular formula C32H38Cl2N4O7S3+2 and a molecular weight of 757.78 g/mol. Its IUPAC name is 3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 20671718
• Molecular Formula: C32H38Cl2N4O7S3+2
• Molecular Weight: 757.78 g/mol
• Exact Mass: 756.13
• IUPAC Name: 3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)cc(C)[n+]1CCC[N+]1(CC(=O)O)CCOCC1
• InChI: InChI=1S/C32H36Cl2N4O7S3/c1-19-12-23(13-20(2)36(19)6-3-7-38(15-27(40)41)8-10-45-11-9-38)46-16-21-17-48-31-28(30(42)37(31)29(21)32(43)44)35-26(39)18-47-25-14-22(33)4-5-24(25)34/h4-5,12-14,28,31H,3,6-11,15-18H2,1-2H3,(H-2,35,39,40,41,43,44)/p+2
• InChIKey: LLUMJSGSOSKHQZ-UHFFFAOYSA-P
• XLogP: 3.84
• TPSA: 137.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.78
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 20671718) is 3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)cc(C)[n+]1CCC[N+]1(CC(=O)O)CCOCC1.

What is the InChIKey of 3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LLUMJSGSOSKHQZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H36Cl2N4O7S3/c1-19-12-23(13-20(2)36(19)6-3-7-38(15-27(40)41)8-10-45-11-9-38)46-16-21-17-48-31-28(30(42)37(31)29(21)32(43)44)35-26(39)18-47-25-14-22(33)4-5-24(25)34/h4-5,12-14,28,31H,3,6-11,15-18H2,1-2H3,(H-2,35,39,40,41,43,44)/p+2.

What are the key properties of 3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 757.78 g/mol, XLogP of 3.84, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[3-[4-(carboxymethyl)morpholin-4-ium-4-yl]propyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 20671718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).