1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

C34H44N4O7S+2 — CID 59951069

About 1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (PubChem CID 59951069) has the molecular formula C34H44N4O7S+2 and a molecular weight of 652.81 g/mol. Its IUPAC name is 1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
• PubChem CID: 59951069
• Molecular Formula: C34H44N4O7S+2
• Molecular Weight: 652.81 g/mol
• Exact Mass: 652.29
• IUPAC Name: 1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C3C(CCCC3N3c4cccc5c(CC[N+]67CC[N+](CCCO)(CC6)CC7)ccc(c45)S3(=O)=O)C12
• InChI: InChI=1S/C34H43N4O7S/c1-21(40)28-31-24-6-3-8-26(30(24)32(34(42)43)35(31)33(28)41)36-25-7-2-5-23-22(9-10-27(29(23)25)46(36,44)45)11-13-38-17-14-37(15-18-38,16-19-38)12-4-20-39/h2,5,7,9-10,21,24,26,28,31,39-40H,3-4,6,8,11-20H2,1H3/q+1/p+1
• InChIKey: QXXWLJKADMNGNX-UHFFFAOYSA-O
• XLogP: 1.66
• TPSA: 135.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.81
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?

The IUPAC name of 1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (CID 59951069) is 1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.

What is the SMILES notation for 1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?

The canonical SMILES for 1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C3C(CCCC3N3c4cccc5c(CC[N+]67CC[N+](CCCO)(CC6)CC7)ccc(c45)S3(=O)=O)C12.

What is the InChIKey of 1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?

The InChIKey is QXXWLJKADMNGNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H43N4O7S/c1-21(40)28-31-24-6-3-8-26(30(24)32(34(42)43)35(31)33(28)41)36-25-7-2-5-23-22(9-10-27(29(23)25)46(36,44)45)11-13-38-17-14-37(15-18-38,16-19-38)12-4-20-39/h2,5,7,9-10,21,24,26,28,31,39-40H,3-4,6,8,11-20H2,1H3/q+1/p+1.

What are the key properties of 1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?

1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid has a molecular weight of 652.81 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-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]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is sourced from PubChem (CID 59951069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).