[(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride

C23H30ClN5O2 — CID 131965168

About [(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride

[(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride (PubChem CID 131965168) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is [(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride.

Molecular Properties

• Compound Name: [(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
• PubChem CID: 131965168
• Molecular Formula: C23H30ClN5O2
• Molecular Weight: 443.98 g/mol
• Exact Mass: 443.21
• IUPAC Name: [(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
• SMILES: CCCCCCOc1ccc2cc(-c3noc([C@@H]4CCC[N+]4=C(N)N)n3)ccc2c1.[Cl-]
• InChI: InChI=1S/C23H29N5O2.ClH/c1-2-3-4-5-13-29-19-11-10-16-14-18(9-8-17(16)15-19)21-26-22(30-27-21)20-7-6-12-28(20)23(24)25;/h8-11,14-15,20H,2-7,12-13H2,1H3,(H3,24,25);1H/t20-;/m0./s1
• InChIKey: FJLFMLWYXSGNAI-BDQAORGHSA-N
• XLogP: 0.97
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.98
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride?

The IUPAC name of [(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride (CID 131965168) is [(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride.

What is the SMILES notation for [(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride?

The canonical SMILES for [(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride is CCCCCCOc1ccc2cc(-c3noc([C@@H]4CCC[N+]4=C(N)N)n3)ccc2c1.[Cl-].

What is the InChIKey of [(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride?

The InChIKey is FJLFMLWYXSGNAI-BDQAORGHSA-N. The full InChI is InChI=1S/C23H29N5O2.ClH/c1-2-3-4-5-13-29-19-11-10-16-14-18(9-8-17(16)15-19)21-26-22(30-27-21)20-7-6-12-28(20)23(24)25;/h8-11,14-15,20H,2-7,12-13H2,1H3,(H3,24,25);1H/t20-;/m0./s1.

What are the key properties of [(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride?

[(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride has a molecular weight of 443.98 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride is sourced from PubChem (CID 131965168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).