[1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium

C17H24N3O2+ — CID 7221850

IUPAC[1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium
SMILESCc1noc(C)c1C(=O)/[NH+]=C(\N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N3O2/c1-9-14(10(2)22-20-9)15(21)19-16(18)17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-8H2,1-2H3,(H2,18,19,21)/p+1
InChIKeyGVOJYZBPJJDSMY-UHFFFAOYSA-O
MW302.40 g/mol
LogP1.09
Rot. Bonds2

About [1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium

[1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium (PubChem CID 7221850) has the molecular formula C17H24N3O2+ and a molecular weight of 302.40 g/mol. Its IUPAC name is [1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium.

Molecular Properties

Compound Name[1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium
PubChem CID7221850
Molecular FormulaC17H24N3O2+
Molecular Weight302.40 g/mol
Exact Mass302.19
IUPAC Name[1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium
SMILESCc1noc(C)c1C(=O)/[NH+]=C(\N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N3O2/c1-9-14(10(2)22-20-9)15(21)19-16(18)17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-8H2,1-2H3,(H2,18,19,21)/p+1
InChIKeyGVOJYZBPJJDSMY-UHFFFAOYSA-O
XLogP1.09
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium?
The IUPAC name of [1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium (CID 7221850) is [1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium.
What is the SMILES notation for [1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium?
The canonical SMILES for [1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium is Cc1noc(C)c1C(=O)/[NH+]=C(\N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium?
The InChIKey is GVOJYZBPJJDSMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N3O2/c1-9-14(10(2)22-20-9)15(21)19-16(18)17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-8H2,1-2H3,(H2,18,19,21)/p+1.
What are the key properties of [1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium?
[1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium has a molecular weight of 302.40 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-adamantyl(amino)methylidene]-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azanium is sourced from PubChem (CID 7221850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).