3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine

C56H90Br3N3O21 — CID 161163783

About 3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine

3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine (PubChem CID 161163783) has the molecular formula C56H90Br3N3O21 and a molecular weight of 1383.06 g/mol. Its IUPAC name is 3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine.

Molecular Properties

• Compound Name: 3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine
• PubChem CID: 161163783
• Molecular Formula: C56H90Br3N3O21
• Molecular Weight: 1383.06 g/mol
• Exact Mass: 1379.37
• IUPAC Name: 3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine
• SMILES: CC1(C(=O)OCCCBr)COC(=O)OC1.CCCCNC(=O)OCC(C)(COC(=O)C(C)OC(=O)C(C)OC(=O)OCC(C)(COC(C)=O)C(=O)OCCCBr)C(=O)OCc1ccccc1.CN(C)CCCCN(C)C.[3H]C(Br)C(=O)CCC
• InChI: InChI=1S/C34H48BrNO15.C9H13BrO5.C8H20N2.C5H9BrO/c1-7-8-16-36-31(42)48-21-34(6,30(41)45-18-26-13-10-9-11-14-26)20-47-27(38)23(2)50-28(39)24(3)51-32(43)49-22-33(5,19-46-25(4)37)29(40)44-17-12-15-35;1-9(5-14-8(12)15-6-9)7(11)13-4-2-3-10;1-9(2)7-5-6-8-10(3)4;1-2-3-5(7)4-6/h9-11,13-14,23-24H,7-8,12,15-22H2,1-6H3,(H,36,42);2-6H2,1H3;5-8H2,1-4H3;2-4H2,1H3/i;;;4T
• InChIKey: UQGNUUAVRMQSNW-YVAWKRQOSA-N
• XLogP: 8.30
• TPSA: 290.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.06
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine?

The IUPAC name of 3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine (CID 161163783) is 3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine.

What is the SMILES notation for 3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine?

The canonical SMILES for 3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine is CC1(C(=O)OCCCBr)COC(=O)OC1.CCCCNC(=O)OCC(C)(COC(=O)C(C)OC(=O)C(C)OC(=O)OCC(C)(COC(C)=O)C(=O)OCCCBr)C(=O)OCc1ccccc1.CN(C)CCCCN(C)C.[3H]C(Br)C(=O)CCC.

What is the InChIKey of 3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine?

The InChIKey is UQGNUUAVRMQSNW-YVAWKRQOSA-N. The full InChI is InChI=1S/C34H48BrNO15.C9H13BrO5.C8H20N2.C5H9BrO/c1-7-8-16-36-31(42)48-21-34(6,30(41)45-18-26-13-10-9-11-14-26)20-47-27(38)23(2)50-28(39)24(3)51-32(43)49-22-33(5,19-46-25(4)37)29(40)44-17-12-15-35;1-9(5-14-8(12)15-6-9)7(11)13-4-2-3-10;1-9(2)7-5-6-8-10(3)4;1-2-3-5(7)4-6/h9-11,13-14,23-24H,7-8,12,15-22H2,1-6H3,(H,36,42);2-6H2,1H3;5-8H2,1-4H3;2-4H2,1H3/i;;;4T.

What are the key properties of 3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine?

3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine has a molecular weight of 1383.06 g/mol, XLogP of 8.30, 34 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine is sourced from PubChem (CID 161163783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).