[(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine

C23H36N5O+ — CID 154661021

About [(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine

[(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine (PubChem CID 154661021) has the molecular formula C23H36N5O+ and a molecular weight of 398.58 g/mol. Its IUPAC name is [(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine.

Molecular Properties

• Compound Name: [(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
• PubChem CID: 154661021
• Molecular Formula: C23H36N5O+
• Molecular Weight: 398.58 g/mol
• Exact Mass: 398.29
• IUPAC Name: [(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
• SMILES: CCCCCCCCCCc1ccc(-c2noc([C@@H]3CC[N+](=C(N)N)C3)n2)cc1
• InChI: InChI=1S/C23H35N5O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)21-26-22(29-27-21)20-15-16-28(17-20)23(24)25/h11-14,20H,2-10,15-17H2,1H3,(H3,24,25)/p+1/t20-/m1/s1
• InChIKey: SDRQQOPGDGVGLO-HXUWFJFHSA-O
• XLogP: 4.19
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.58
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 [(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine?

The IUPAC name of [(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine (CID 154661021) is [(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine.

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

The canonical SMILES for [(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine is CCCCCCCCCCc1ccc(-c2noc([C@@H]3CC[N+](=C(N)N)C3)n2)cc1.

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

The InChIKey is SDRQQOPGDGVGLO-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H35N5O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)21-26-22(29-27-21)20-15-16-28(17-20)23(24)25/h11-14,20H,2-10,15-17H2,1H3,(H3,24,25)/p+1/t20-/m1/s1.

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

[(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine has a molecular weight of 398.58 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine is sourced from PubChem (CID 154661021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).