(E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide

C18H22BrI4N4O2V2 — CID 158232627

About (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide

(E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide (PubChem CID 158232627) has the molecular formula C18H22BrI4N4O2V2 and a molecular weight of 1015.81 g/mol. Its IUPAC name is (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide.

Molecular Properties

• Compound Name: (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide
• PubChem CID: 158232627
• Molecular Formula: C18H22BrI4N4O2V2
• Molecular Weight: 1015.81 g/mol
• Exact Mass: 1014.60
• IUPAC Name: (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide
• SMILES: C=CC(C)=O.CC(=O)/C=C/c1ccc(N)nc1.I.I[V](I)I.Nc1ccc(Br)cn1.[V]
• InChI: InChI=1S/C9H10N2O.C5H5BrN2.C4H6O.4HI.2V/c1-7(12)2-3-8-4-5-9(10)11-6-8;6-4-1-2-5(7)8-3-4;1-3-4(2)5;;;;;;/h2-6H,1H3,(H2,10,11);1-3H,(H2,7,8);3H,1H2,2H3;4*1H;;/q;;;;;;;;+3/p-3/b3-2+
• InChIKey: BILICSFDASQEKV-FWMGCKHXSA-K
• XLogP: 6.72
• TPSA: 111.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.81
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide?

The IUPAC name of (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide (CID 158232627) is (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide.

What is the SMILES notation for (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide?

The canonical SMILES for (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide is C=CC(C)=O.CC(=O)/C=C/c1ccc(N)nc1.I.I[V](I)I.Nc1ccc(Br)cn1.[V].

What is the InChIKey of (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide?

The InChIKey is BILICSFDASQEKV-FWMGCKHXSA-K. The full InChI is InChI=1S/C9H10N2O.C5H5BrN2.C4H6O.4HI.2V/c1-7(12)2-3-8-4-5-9(10)11-6-8;6-4-1-2-5(7)8-3-4;1-3-4(2)5;;;;;;/h2-6H,1H3,(H2,10,11);1-3H,(H2,7,8);3H,1H2,2H3;4*1H;;/q;;;;;;;;+3/p-3/b3-2+;;;;;;;;.

What are the key properties of (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide?

(E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide has a molecular weight of 1015.81 g/mol, XLogP of 6.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one;5-bromopyridin-2-amine;but-3-en-2-one;triiodovanadium;vanadium;hydroiodide is sourced from PubChem (CID 158232627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).