1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine

C31H33ClN5O4+ — CID 87420878

About 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine

1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine (PubChem CID 87420878) has the molecular formula C31H33ClN5O4+ and a molecular weight of 575.09 g/mol. Its IUPAC name is 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine.

Molecular Properties

• Compound Name: 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine
• PubChem CID: 87420878
• Molecular Formula: C31H33ClN5O4+
• Molecular Weight: 575.09 g/mol
• Exact Mass: 574.22
• IUPAC Name: 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine
• SMILES: N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](C2(Cc3ccccc3)OC(=O)CCC2=O)cc1
• InChI: InChI=1S/C31H32ClN5O4/c32-25-10-12-27(13-11-25)40-21-7-2-1-6-18-34-30(35-23-33)36-26-16-19-37(20-17-26)31(22-24-8-4-3-5-9-24)28(38)14-15-29(39)41-31/h3-5,8-13,16-17,19-20H,1-2,6-7,14-15,18,21-22H2,(H,34,35)/p+1
• InChIKey: JVWGCLXOTJROCK-UHFFFAOYSA-O
• XLogP: 4.91
• TPSA: 116.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.09
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine?

The IUPAC name of 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine (CID 87420878) is 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine.

What is the SMILES notation for 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine?

The canonical SMILES for 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine is N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](C2(Cc3ccccc3)OC(=O)CCC2=O)cc1.

What is the InChIKey of 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine?

The InChIKey is JVWGCLXOTJROCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H32ClN5O4/c32-25-10-12-27(13-11-25)40-21-7-2-1-6-18-34-30(35-23-33)36-26-16-19-37(20-17-26)31(22-24-8-4-3-5-9-24)28(38)14-15-29(39)41-31/h3-5,8-13,16-17,19-20H,1-2,6-7,14-15,18,21-22H2,(H,34,35)/p+1.

What are the key properties of 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine?

1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine has a molecular weight of 575.09 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine is sourced from PubChem (CID 87420878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).