N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide

C22H32N4O8S — CID 163911695

About N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide

N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide (PubChem CID 163911695) has the molecular formula C22H32N4O8S and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide
• PubChem CID: 163911695
• Molecular Formula: C22H32N4O8S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.19
• IUPAC Name: N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide
• SMILES: COc1cc(C=O)cc([N+](=O)[O-])c1OCCOCCNC(=O)CCCCC1SCC2NC[NH+]([O-])C21
• InChI: InChI=1S/C22H32N4O8S/c1-32-18-11-15(12-27)10-17(26(30)31)22(18)34-9-8-33-7-6-23-20(28)5-3-2-4-19-21-16(13-35-19)24-14-25(21)29/h10-12,16,19,21,24-25H,2-9,13-14H2,1H3,(H,23,28)
• InChIKey: QSRCQOUITRUKEH-UHFFFAOYSA-N
• XLogP: 0.28
• TPSA: 156.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	0.28
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide?

The IUPAC name of N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide (CID 163911695) is N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide.

What is the SMILES notation for N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide?

The canonical SMILES for N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide is COc1cc(C=O)cc([N+](=O)[O-])c1OCCOCCNC(=O)CCCCC1SCC2NC[NH+]([O-])C21.

What is the InChIKey of N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide?

The InChIKey is QSRCQOUITRUKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O8S/c1-32-18-11-15(12-27)10-17(26(30)31)22(18)34-9-8-33-7-6-23-20(28)5-3-2-4-19-21-16(13-35-19)24-14-25(21)29/h10-12,16,19,21,24-25H,2-9,13-14H2,1H3,(H,23,28).

What are the key properties of N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide?

N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide has a molecular weight of 512.59 g/mol, XLogP of 0.28, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-formyl-2-methoxy-6-nitrophenoxy)ethoxy]ethyl]-5-(3-oxido-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl)pentanamide is sourced from PubChem (CID 163911695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).