[(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine

C20H31F3N5O4+ — CID 176953374

About [(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine

[(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 176953374) has the molecular formula C20H31F3N5O4+ and a molecular weight of 462.49 g/mol. Its IUPAC name is [(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

• Compound Name: [(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine
• PubChem CID: 176953374
• Molecular Formula: C20H31F3N5O4+
• Molecular Weight: 462.49 g/mol
• Exact Mass: 462.23
• IUPAC Name: [(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine
• SMILES: C/C=C(\C=[N+](/C)C(C)C)C(=O)NCC1OCCC(O)C1O.Nc1cncc(C(F)(F)F)n1
• InChI: InChI=1S/C15H26N2O4.C5H4F3N3/c1-5-11(9-17(4)10(2)3)15(20)16-8-13-14(19)12(18)6-7-21-13;6-5(7,8)3-1-10-2-4(9)11-3/h5,9-10,12-14,18-19H,6-8H2,1-4H3;1-2H,(H2,9,11)/p+1/b11-5+,17-9+
• InChIKey: NARUNCWTVGGBDS-YGIPSXBPSA-O
• XLogP: 0.76
• TPSA: 133.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.49
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine?

The IUPAC name of [(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine (CID 176953374) is [(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine.

What is the SMILES notation for [(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine?

The canonical SMILES for [(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine is C/C=C(\C=[N+](/C)C(C)C)C(=O)NCC1OCCC(O)C1O.Nc1cncc(C(F)(F)F)n1.

What is the InChIKey of [(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine?

The InChIKey is NARUNCWTVGGBDS-YGIPSXBPSA-O. The full InChI is InChI=1S/C15H26N2O4.C5H4F3N3/c1-5-11(9-17(4)10(2)3)15(20)16-8-13-14(19)12(18)6-7-21-13;6-5(7,8)3-1-10-2-4(9)11-3/h5,9-10,12-14,18-19H,6-8H2,1-4H3;1-2H,(H2,9,11)/p+1/b11-5+,17-9+;.

What are the key properties of [(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine?

[(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 462.49 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 176953374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).