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

C30H28ClN5O2 — CID 121256929

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

[(2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride (PubChem CID 121256929) has the molecular formula C30H28ClN5O2 and a molecular weight of 526.04 g/mol. Its IUPAC name is [(2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride.

Molecular Properties

• Compound Name: [(2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
• PubChem CID: 121256929
• Molecular Formula: C30H28ClN5O2
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.19
• IUPAC Name: [(2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
• SMILES: NC(N)=[N+]1CCC[C@H]1c1nc(-c2ccc3cc(OCc4ccc(-c5ccccc5)cc4)ccc3c2)no1.[Cl-]
• InChI: InChI=1S/C30H27N5O2.ClH/c31-30(32)35-16-4-7-27(35)29-33-28(34-37-29)25-13-12-24-18-26(15-14-23(24)17-25)36-19-20-8-10-22(11-9-20)21-5-2-1-3-6-21;/h1-3,5-6,8-15,17-18,27H,4,7,16,19H2,(H3,31,32);1H/t27-;/m0./s1
• InChIKey: JDXMGPOAALIDOT-YCBFMBTMSA-N
• XLogP: 2.26
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride?

The IUPAC name of [(2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride (CID 121256929) is [(2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-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-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride?

The canonical SMILES for [(2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride is NC(N)=[N+]1CCC[C@H]1c1nc(-c2ccc3cc(OCc4ccc(-c5ccccc5)cc4)ccc3c2)no1.[Cl-].

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

The InChIKey is JDXMGPOAALIDOT-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H27N5O2.ClH/c31-30(32)35-16-4-7-27(35)29-33-28(34-37-29)25-13-12-24-18-26(15-14-23(24)17-25)36-19-20-8-10-22(11-9-20)21-5-2-1-3-6-21;/h1-3,5-6,8-15,17-18,27H,4,7,16,19H2,(H3,31,32);1H/t27-;/m0./s1.

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

[(2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride has a molecular weight of 526.04 g/mol, XLogP of 2.26, 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-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride is sourced from PubChem (CID 121256929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).