sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane

C93H94BrNaO20 — CID 158081987

About sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane

sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane (PubChem CID 158081987) has the molecular formula C93H94BrNaO20 and a molecular weight of 1634.65 g/mol. Its IUPAC name is sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane.

Molecular Properties

• Compound Name: sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane
• PubChem CID: 158081987
• Molecular Formula: C93H94BrNaO20
• Molecular Weight: 1634.65 g/mol
• Exact Mass: 1632.54
• IUPAC Name: sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane
• SMILES: C=CCBr.C=CCOC(COc1ccc2ccc(OCC(COc3ccc4c(OCC5CO5)cccc4c3)OCC=C)cc2c1)COc1ccc2c(OCC3CO3)cccc2c1.OC(COc1ccc2ccc(OCC(O)COc3ccc4c(OCC5CO5)cccc4c3)cc2c1)COc1ccc2c(OCC3CO3)cccc2c1.[H-].[Na+]
• InChI: InChI=1S/C48H48O10.C42H40O10.C3H5Br.Na.H/c1-3-19-49-41(27-53-39-15-17-45-34(21-39)7-5-9-47(45)57-31-43-29-55-43)25-51-37-13-11-33-12-14-38(24-36(33)23-37)52-26-42(50-20-4-2)28-54-40-16-18-46-35(22-40)8-6-10-48(46)58-32-44-30-56-44;43-31(21-47-35-11-13-39-28(15-35)3-1-5-41(39)51-25-37-23-49-37)19-45-33-9-7-27-8-10-34(18-30(27)17-33)46-20-32(44)22-48-36-12-14-40-29(16-36)4-2-6-42(40)52-26-38-24-50-38;1-2-3-4;;/h3-18,21-24,41-44H,1-2,19-20,25-32H2;1-18,31-32,37-38,43-44H,19-26H2;2H,1,3H2;;/q;;;+1;-1
• InChIKey: ZJGFGXZCEUCVEU-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 219.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.65
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane?

The IUPAC name of sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane (CID 158081987) is sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane.

What is the SMILES notation for sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane?

The canonical SMILES for sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane is C=CCBr.C=CCOC(COc1ccc2ccc(OCC(COc3ccc4c(OCC5CO5)cccc4c3)OCC=C)cc2c1)COc1ccc2c(OCC3CO3)cccc2c1.OC(COc1ccc2ccc(OCC(O)COc3ccc4c(OCC5CO5)cccc4c3)cc2c1)COc1ccc2c(OCC3CO3)cccc2c1.[H-].[Na+].

What is the InChIKey of sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane?

The InChIKey is ZJGFGXZCEUCVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48O10.C42H40O10.C3H5Br.Na.H/c1-3-19-49-41(27-53-39-15-17-45-34(21-39)7-5-9-47(45)57-31-43-29-55-43)25-51-37-13-11-33-12-14-38(24-36(33)23-37)52-26-42(50-20-4-2)28-54-40-16-18-46-35(22-40)8-6-10-48(46)58-32-44-30-56-44;43-31(21-47-35-11-13-39-28(15-35)3-1-5-41(39)51-25-37-23-49-37)19-45-33-9-7-27-8-10-34(18-30(27)17-33)46-20-32(44)22-48-36-12-14-40-29(16-36)4-2-6-42(40)52-26-38-24-50-38;1-2-3-4;;/h3-18,21-24,41-44H,1-2,19-20,25-32H2;1-18,31-32,37-38,43-44H,19-26H2;2H,1,3H2;;/q;;;+1;-1.

What are the key properties of sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane?

sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane has a molecular weight of 1634.65 g/mol, XLogP of 13.78, 43 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane is sourced from PubChem (CID 158081987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).