(2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride

C23H26Cl3N5O3 — CID 158000657

About (2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride

(2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride (PubChem CID 158000657) has the molecular formula C23H26Cl3N5O3 and a molecular weight of 526.85 g/mol. Its IUPAC name is (2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride.

Molecular Properties

• Compound Name: (2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride
• PubChem CID: 158000657
• Molecular Formula: C23H26Cl3N5O3
• Molecular Weight: 526.85 g/mol
• Exact Mass: 525.11
• IUPAC Name: (2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride
• SMILES: Cc1cc(-c2noc([C@@H]3[C@@H](O)CC[N+]3=C(N)N)n2)ccc1OCCCc1ccc(Cl)c(Cl)c1.[Cl-]
• InChI: InChI=1S/C23H25Cl2N5O3.ClH/c1-13-11-15(21-28-22(33-29-21)20-18(31)8-9-30(20)23(26)27)5-7-19(13)32-10-2-3-14-4-6-16(24)17(25)12-14;/h4-7,11-12,18,20,31H,2-3,8-10H2,1H3,(H3,26,27);1H/t18-,20-;/m0./s1
• InChIKey: CZZULLRAWJQRQK-MKSBGGEFSA-N
• XLogP: 0.46
• TPSA: 123.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.85
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride?

The IUPAC name of (2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride (CID 158000657) is (2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride.

What is the SMILES notation for (2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride?

The canonical SMILES for (2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride is Cc1cc(-c2noc([C@@H]3[C@@H](O)CC[N+]3=C(N)N)n2)ccc1OCCCc1ccc(Cl)c(Cl)c1.[Cl-].

What is the InChIKey of (2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride?

The InChIKey is CZZULLRAWJQRQK-MKSBGGEFSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3.ClH/c1-13-11-15(21-28-22(33-29-21)20-18(31)8-9-30(20)23(26)27)5-7-19(13)32-10-2-3-14-4-6-16(24)17(25)12-14;/h4-7,11-12,18,20,31H,2-3,8-10H2,1H3,(H3,26,27);1H/t18-,20-;/m0./s1.

What are the key properties of (2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride?

(2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride has a molecular weight of 526.85 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride is sourced from PubChem (CID 158000657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).