(4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C39H47N6O7S+ — CID 59894869

About (4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59894869) has the molecular formula C39H47N6O7S+ and a molecular weight of 743.91 g/mol. Its IUPAC name is (4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59894869
• Molecular Formula: C39H47N6O7S+
• Molecular Weight: 743.91 g/mol
• Exact Mass: 743.32
• IUPAC Name: (4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(O)C1C(=O)N2C(C(=O)[O-])=C(CN3c4cccc5c(CC[N+]67CC[N+](CC(=O)Nc8cccc(CCN)c8)(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)C12
• InChI: InChI=1S/C39H46N6O7S/c1-24-30(37(39(49)50)43-36(24)34(25(2)46)38(43)48)22-42-31-8-4-7-29-27(9-10-32(35(29)31)53(42,51)52)12-14-44-15-18-45(19-16-44,20-17-44)23-33(47)41-28-6-3-5-26(21-28)11-13-40/h3-10,21,24-25,34,36,46H,11-20,22-23,40H2,1-2H3/p+1/t24-,25?,34?,36?,44?,45?/m0/s1
• InChIKey: SHWYMJNQXOBMKN-PQVBWFFUSA-O
• XLogP: 0.55
• TPSA: 173.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.91
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59894869) is (4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)[O-])=C(CN3c4cccc5c(CC[N+]67CC[N+](CC(=O)Nc8cccc(CCN)c8)(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)C12.

What is the InChIKey of (4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is SHWYMJNQXOBMKN-PQVBWFFUSA-O. The full InChI is InChI=1S/C39H46N6O7S/c1-24-30(37(39(49)50)43-36(24)34(25(2)46)38(43)48)22-42-31-8-4-7-29-27(9-10-32(35(29)31)53(42,51)52)12-14-44-15-18-45(19-16-44,20-17-44)23-33(47)41-28-6-3-5-26(21-28)11-13-40/h3-10,21,24-25,34,36,46H,11-20,22-23,40H2,1-2H3/p+1/t24-,25?,34?,36?,44?,45?/m0/s1.

What are the key properties of (4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 743.91 g/mol, XLogP of 0.55, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[[9-[2-[4-[2-[3-(2-aminoethyl)anilino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59894869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).