boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C56H107BN3O17- — CID 163573307

About boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 163573307) has the molecular formula C56H107BN3O17- and a molecular weight of 1105.29 g/mol. Its IUPAC name is boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
• PubChem CID: 163573307
• Molecular Formula: C56H107BN3O17-
• Molecular Weight: 1105.29 g/mol
• Exact Mass: 1104.77
• IUPAC Name: boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCN(C)C.C=CC(=O)OCC(O)COC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)OCCN(C)C.[BH4-]
• InChI: InChI=1S/C12H20O5.2C10H21NO2.C9H16O3.C8H15NO2.C7H10O3.BH4/c1-5-10(14)16-7-9(13)8-17-11(15)12(3,4)6-2;2*1-6-10(2,3)9(12)13-8-7-11(4)5;1-4-9(2,3)8(10)12-6-7-5-11-7;1-7(2)8(10)11-6-5-9(3)4;1-5(2)7(8)10-4-6-3-9-6;/h5,9,13H,1,6-8H2,2-4H3;2*6-8H2,1-5H3;7H,4-6H2,1-3H3;1,5-6H2,2-4H3;6H,1,3-4H2,2H3;1H4/q;;;;;;-1
• InChIKey: GBGOSZJCMUSTLH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 239.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.29
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?

The IUPAC name of boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 163573307) is boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

What is the SMILES notation for boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?

The canonical SMILES for boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCN(C)C.C=CC(=O)OCC(O)COC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)OCCN(C)C.[BH4-].

What is the InChIKey of boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?

The InChIKey is GBGOSZJCMUSTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5.2C10H21NO2.C9H16O3.C8H15NO2.C7H10O3.BH4/c1-5-10(14)16-7-9(13)8-17-11(15)12(3,4)6-2;2*1-6-10(2,3)9(12)13-8-7-11(4)5;1-4-9(2,3)8(10)12-6-7-5-11-7;1-7(2)8(10)11-6-5-9(3)4;1-5(2)7(8)10-4-6-3-9-6;/h5,9,13H,1,6-8H2,2-4H3;2*6-8H2,1-5H3;7H,4-6H2,1-3H3;1,5-6H2,2-4H3;6H,1,3-4H2,2H3;1H4/q;;;;;;-1.

What are the key properties of boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?

boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 1105.29 g/mol, XLogP of 5.20, 28 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 163573307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).