3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium

C27H32ClN4O3S2+ — CID 76509573

About 3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium

3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium (PubChem CID 76509573) has the molecular formula C27H32ClN4O3S2+ and a molecular weight of 560.17 g/mol. Its IUPAC name is 3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
• PubChem CID: 76509573
• Molecular Formula: C27H32ClN4O3S2+
• Molecular Weight: 560.17 g/mol
• Exact Mass: 559.16
• IUPAC Name: 3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
• SMILES: C[N+](C)(CC=CC1=C(C(=O)Cl)N2C(=O)C(NC(=O)CSc3ccc4ccccc4c3)C2SC1)CCCN
• InChI: InChI=1S/C27H31ClN4O3S2/c1-32(2,14-6-12-29)13-5-9-20-16-37-27-23(26(35)31(27)24(20)25(28)34)30-22(33)17-36-21-11-10-18-7-3-4-8-19(18)15-21/h3-5,7-11,15,23,27H,6,12-14,16-17,29H2,1-2H3/p+1
• InChIKey: OOUMAGAJQJMRKF-UHFFFAOYSA-O
• XLogP: 3.33
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.17
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

The IUPAC name of 3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium (CID 76509573) is 3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium.

What is the SMILES notation for 3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

The canonical SMILES for 3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium is C[N+](C)(CC=CC1=C(C(=O)Cl)N2C(=O)C(NC(=O)CSc3ccc4ccccc4c3)C2SC1)CCCN.

What is the InChIKey of 3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

The InChIKey is OOUMAGAJQJMRKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31ClN4O3S2/c1-32(2,14-6-12-29)13-5-9-20-16-37-27-23(26(35)31(27)24(20)25(28)34)30-22(33)17-36-21-11-10-18-7-3-4-8-19(18)15-21/h3-5,7-11,15,23,27H,6,12-14,16-17,29H2,1-2H3/p+1.

What are the key properties of 3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium has a molecular weight of 560.17 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminopropyl-[3-[2-carbonochloridoyl-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium is sourced from PubChem (CID 76509573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).