[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride

C25H33ClN6O6 — CID 87207885

About [5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride

[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride (PubChem CID 87207885) has the molecular formula C25H33ClN6O6 and a molecular weight of 549.03 g/mol. Its IUPAC name is [5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride.

Molecular Properties

• Compound Name: [5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride
• PubChem CID: 87207885
• Molecular Formula: C25H33ClN6O6
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.22
• IUPAC Name: [5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride
• SMILES: COc1ccc(-c2conc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])CCCN=C(N)N.[Cl-]
• InChI: InChI=1S/C25H32N6O6.ClH/c1-33-19-8-7-14(10-18(19)30-24(32)17(26)6-5-9-29-25(27)28)16-13-37-31-22(16)15-11-20(34-2)23(36-4)21(12-15)35-3;/h7-8,10-13,17H,5-6,9,26H2,1-4H3,(H,30,32)(H4,27,28,29);1H
• InChIKey: YEUBZCDHPKAGDI-UHFFFAOYSA-N
• XLogP: -1.35
• TPSA: 184.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride?

The IUPAC name of [5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride (CID 87207885) is [5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride.

What is the SMILES notation for [5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride?

The canonical SMILES for [5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride is COc1ccc(-c2conc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])CCCN=C(N)N.[Cl-].

What is the InChIKey of [5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride?

The InChIKey is YEUBZCDHPKAGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O6.ClH/c1-33-19-8-7-14(10-18(19)30-24(32)17(26)6-5-9-29-25(27)28)16-13-37-31-22(16)15-11-20(34-2)23(36-4)21(12-15)35-3;/h7-8,10-13,17H,5-6,9,26H2,1-4H3,(H,30,32)(H4,27,28,29);1H.

What are the key properties of [5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride?

[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride has a molecular weight of 549.03 g/mol, XLogP of -1.35, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride is sourced from PubChem (CID 87207885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).