tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline)

C50H58N8O14-6 — CID 20841196

About tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline)

tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline) (PubChem CID 20841196) has the molecular formula C50H58N8O14-6 and a molecular weight of 995.06 g/mol. Its IUPAC name is tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline).

Molecular Properties

• Compound Name: tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline)
• PubChem CID: 20841196
• Molecular Formula: C50H58N8O14-6
• Molecular Weight: 995.06 g/mol
• Exact Mass: 994.41
• IUPAC Name: tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline)
• SMILES: C=CCN1CCN(c2nc(OCCCC)c3ccccc3n2)CC1.C=CCN1CCN(c2nc(OCCCC)c3ccccc3n2)CC1.O=C([O-])/C=C/C(=O)[O-].O=C([O-])/C=C/C(=O)[O-].O=C([O-])/C=C/C(=O)[O-]
• InChI: InChI=1S/2C19H26N4O.3C4H4O4/c2*1-3-5-15-24-18-16-8-6-7-9-17(16)20-19(21-18)23-13-11-22(10-4-2)12-14-23;3*5-3(6)1-2-4(7)8/h2*4,6-9H,2-3,5,10-15H2,1H3;3*1-2H,(H,5,6)(H,7,8)/p-6/b;;3*2-1+
• InChIKey: WLAFFPDQVAFIOY-VQYXCCSOSA-H
• XLogP: -2.64
• TPSA: 323.76 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.06
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline)?

The IUPAC name of tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline) (CID 20841196) is tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline).

What is the SMILES notation for tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline)?

The canonical SMILES for tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline) is C=CCN1CCN(c2nc(OCCCC)c3ccccc3n2)CC1.C=CCN1CCN(c2nc(OCCCC)c3ccccc3n2)CC1.O=C([O-])/C=C/C(=O)[O-].O=C([O-])/C=C/C(=O)[O-].O=C([O-])/C=C/C(=O)[O-].

What is the InChIKey of tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline)?

The InChIKey is WLAFFPDQVAFIOY-VQYXCCSOSA-H. The full InChI is InChI=1S/2C19H26N4O.3C4H4O4/c2*1-3-5-15-24-18-16-8-6-7-9-17(16)20-19(21-18)23-13-11-22(10-4-2)12-14-23;3*5-3(6)1-2-4(7)8/h2*4,6-9H,2-3,5,10-15H2,1H3;3*1-2H,(H,5,6)(H,7,8)/p-6/b;;3*2-1+.

What are the key properties of tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline)?

tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline) has a molecular weight of 995.06 g/mol, XLogP of -2.64, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tris((E)-but-2-enedioate);bis(4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline) is sourced from PubChem (CID 20841196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).