bis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate

C70H102Br18N4O24 — CID 163427076

IUPACbis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate
SMILESCC(COC(=O)C(Br)(Br)Br)(COC(=O)C(Br)(Br)Br)C(=O)OC(C)(C)C1CCNCC1.CC(COC(=O)C(Br)Br)(COC(=O)C(Br)Br)C(=O)OC(C)(C)C1CCNCC1.CCC(COC(=O)C(Br)Br)(COC(=O)C(Br)Br)C(=O)OC(C)(C)C1CCNCC1.CCC(COC(=O)C(Br)Br)(COC(=O)C(Br)Br)C(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/2C18H27Br4NO6.C17H23Br6NO6.C17H25Br4NO6/c2*1-4-18(9-27-14(24)12(19)20,10-28-15(25)13(21)22)16(26)29-17(2,3)11-5-7-23-8-6-11;1-14(2,10-4-6-24-7-5-10)30-11(25)15(3,8-28-12(26)16(18,19)20)9-29-13(27)17(21,22)23;1-16(2,10-4-6-22-7-5-10)28-15(25)17(3,8-26-13(23)11(18)19)9-27-14(24)12(20)21/h2*11-13,23H,4-10H2,1-3H3;10,24H,4-9H2,1-3H3;10-12,22H,4-9H2,1-3H3
InChIKeyANLAMUHJWUQFOA-UHFFFAOYSA-N
MW2821.86 g/mol
LogP16.75
Rot. Bonds36

About bis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate

bis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate (PubChem CID 163427076) has the molecular formula C70H102Br18N4O24 and a molecular weight of 2821.86 g/mol. Its IUPAC name is bis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate.

Molecular Properties

Compound Namebis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate
PubChem CID163427076
Molecular FormulaC70H102Br18N4O24
Molecular Weight2821.86 g/mol
Exact Mass2803.22
IUPAC Namebis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate
SMILESCC(COC(=O)C(Br)(Br)Br)(COC(=O)C(Br)(Br)Br)C(=O)OC(C)(C)C1CCNCC1.CC(COC(=O)C(Br)Br)(COC(=O)C(Br)Br)C(=O)OC(C)(C)C1CCNCC1.CCC(COC(=O)C(Br)Br)(COC(=O)C(Br)Br)C(=O)OC(C)(C)C1CCNCC1.CCC(COC(=O)C(Br)Br)(COC(=O)C(Br)Br)C(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/2C18H27Br4NO6.C17H23Br6NO6.C17H25Br4NO6/c2*1-4-18(9-27-14(24)12(19)20,10-28-15(25)13(21)22)16(26)29-17(2,3)11-5-7-23-8-6-11;1-14(2,10-4-6-24-7-5-10)30-11(25)15(3,8-28-12(26)16(18,19)20)9-29-13(27)17(21,22)23;1-16(2,10-4-6-22-7-5-10)28-15(25)17(3,8-26-13(23)11(18)19)9-27-14(24)12(20)21/h2*11-13,23H,4-10H2,1-3H3;10,24H,4-9H2,1-3H3;10-12,22H,4-9H2,1-3H3
InChIKeyANLAMUHJWUQFOA-UHFFFAOYSA-N
XLogP16.75
TPSA363.72 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002821.86
LogP ≤ 516.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate?
The IUPAC name of bis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate (CID 163427076) is bis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate.
What is the SMILES notation for bis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate?
The canonical SMILES for bis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate is CC(COC(=O)C(Br)(Br)Br)(COC(=O)C(Br)(Br)Br)C(=O)OC(C)(C)C1CCNCC1.CC(COC(=O)C(Br)Br)(COC(=O)C(Br)Br)C(=O)OC(C)(C)C1CCNCC1.CCC(COC(=O)C(Br)Br)(COC(=O)C(Br)Br)C(=O)OC(C)(C)C1CCNCC1.CCC(COC(=O)C(Br)Br)(COC(=O)C(Br)Br)C(=O)OC(C)(C)C1CCNCC1.
What is the InChIKey of bis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate?
The InChIKey is ANLAMUHJWUQFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H27Br4NO6.C17H23Br6NO6.C17H25Br4NO6/c2*1-4-18(9-27-14(24)12(19)20,10-28-15(25)13(21)22)16(26)29-17(2,3)11-5-7-23-8-6-11;1-14(2,10-4-6-24-7-5-10)30-11(25)15(3,8-28-12(26)16(18,19)20)9-29-13(27)17(21,22)23;1-16(2,10-4-6-22-7-5-10)28-15(25)17(3,8-26-13(23)11(18)19)9-27-14(24)12(20)21/h2*11-13,23H,4-10H2,1-3H3;10,24H,4-9H2,1-3H3;10-12,22H,4-9H2,1-3H3.
What are the key properties of bis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate?
bis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate has a molecular weight of 2821.86 g/mol, XLogP of 16.75, 36 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-piperidin-4-ylpropan-2-yl 2,2-bis[(2,2-dibromoacetyl)oxymethyl]butanoate);2-piperidin-4-ylpropan-2-yl 3-(2,2-dibromoacetyl)oxy-2-[(2,2-dibromoacetyl)oxymethyl]-2-methylpropanoate;2-piperidin-4-ylpropan-2-yl 2-methyl-3-(2,2,2-tribromoacetyl)oxy-2-[(2,2,2-tribromoacetyl)oxymethyl]propanoate is sourced from PubChem (CID 163427076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).