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

C21H26N5O2+ — CID 131965191

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

[(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine (PubChem CID 131965191) has the molecular formula C21H26N5O2+ and a molecular weight of 380.47 g/mol. Its IUPAC name is [(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine.

Molecular Properties

• Compound Name: [(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
• PubChem CID: 131965191
• Molecular Formula: C21H26N5O2+
• Molecular Weight: 380.47 g/mol
• Exact Mass: 380.21
• IUPAC Name: [(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
• SMILES: CCCCOc1ccc2cc(-c3noc([C@@H]4CCC[N+]4=C(N)N)n3)ccc2c1
• InChI: InChI=1S/C21H25N5O2/c1-2-3-11-27-17-9-8-14-12-16(7-6-15(14)13-17)19-24-20(28-25-19)18-5-4-10-26(18)21(22)23/h6-9,12-13,18H,2-5,10-11H2,1H3,(H3,22,23)/p+1/t18-/m0/s1
• InChIKey: GQUZLIHRTAGSGL-SFHVURJKSA-O
• XLogP: 3.19
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.47
LogP ≤ 5	3.19
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-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine?

The IUPAC name of [(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine (CID 131965191) is [(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine.

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

The canonical SMILES for [(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine is CCCCOc1ccc2cc(-c3noc([C@@H]4CCC[N+]4=C(N)N)n3)ccc2c1.

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

The InChIKey is GQUZLIHRTAGSGL-SFHVURJKSA-O. The full InChI is InChI=1S/C21H25N5O2/c1-2-3-11-27-17-9-8-14-12-16(7-6-15(14)13-17)19-24-20(28-25-19)18-5-4-10-26(18)21(22)23/h6-9,12-13,18H,2-5,10-11H2,1H3,(H3,22,23)/p+1/t18-/m0/s1.

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

[(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine has a molecular weight of 380.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine is sourced from PubChem (CID 131965191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).