2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde

C31H47N3O8S — CID 58481224

About 2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde

2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde (PubChem CID 58481224) has the molecular formula C31H47N3O8S and a molecular weight of 621.80 g/mol. Its IUPAC name is 2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde.

Molecular Properties

• Compound Name: 2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde
• PubChem CID: 58481224
• Molecular Formula: C31H47N3O8S
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.31
• IUPAC Name: 2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde
• SMILES: Nc1cc(OCC(=O)CCCCOCCOCCOCCCCC(=O)CCCCC2SCC3NC(=O)NC32)ccc1C=O
• InChI: InChI=1S/C31H47N3O8S/c32-27-19-26(12-11-23(27)20-35)42-21-25(37)9-4-6-14-40-16-18-41-17-15-39-13-5-3-8-24(36)7-1-2-10-29-30-28(22-43-29)33-31(38)34-30/h11-12,19-20,28-30H,1-10,13-18,21-22,32H2,(H2,33,34,38)
• InChIKey: HKLQRERWOSQBGB-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 155.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde?

The IUPAC name of 2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde (CID 58481224) is 2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde.

What is the SMILES notation for 2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde?

The canonical SMILES for 2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde is Nc1cc(OCC(=O)CCCCOCCOCCOCCCCC(=O)CCCCC2SCC3NC(=O)NC32)ccc1C=O.

What is the InChIKey of 2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde?

The InChIKey is HKLQRERWOSQBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O8S/c32-27-19-26(12-11-23(27)20-35)42-21-25(37)9-4-6-14-40-16-18-41-17-15-39-13-5-3-8-24(36)7-1-2-10-29-30-28(22-43-29)33-31(38)34-30/h11-12,19-20,28-30H,1-10,13-18,21-22,32H2,(H2,33,34,38).

What are the key properties of 2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde?

2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde has a molecular weight of 621.80 g/mol, XLogP of 3.71, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2-oxo-6-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]hexoxy]benzaldehyde is sourced from PubChem (CID 58481224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).