1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione

C61H69N2O9+ — CID 87559107

IUPAC1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione
SMILESCCCCCCCCCO[C@H]1C[C@H]([N+]2(C(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)C=C(C)C(=O)NC2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C61H68N2O9/c1-7-8-9-10-11-12-19-40-70-55-41-57(72-56(55)43-71-61(48-22-17-14-18-23-48,49-28-36-53(68-5)37-29-49)50-30-38-54(69-6)39-31-50)63(42-44(2)58(64)62-59(63)65)60(45-20-15-13-16-21-45,46-24-32-51(66-3)33-25-46)47-26-34-52(67-4)35-27-47/h13-18,20-39,42,55-57H,7-12,19,40-41,43H2,1-6H3/p+1/t55-,56+,57+,63?/m0/s1
InChIKeyVZIGSKKDDODBID-DLPSUIEJSA-O
MW974.23 g/mol
LogP12.24
Rot. Bonds24

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione (PubChem CID 87559107) has the molecular formula C61H69N2O9+ and a molecular weight of 974.23 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione
PubChem CID87559107
Molecular FormulaC61H69N2O9+
Molecular Weight974.23 g/mol
Exact Mass973.50
IUPAC Name1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione
SMILESCCCCCCCCCO[C@H]1C[C@H]([N+]2(C(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)C=C(C)C(=O)NC2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C61H68N2O9/c1-7-8-9-10-11-12-19-40-70-55-41-57(72-56(55)43-71-61(48-22-17-14-18-23-48,49-28-36-53(68-5)37-29-49)50-30-38-54(69-6)39-31-50)63(42-44(2)58(64)62-59(63)65)60(45-20-15-13-16-21-45,46-24-32-51(66-3)33-25-46)47-26-34-52(67-4)35-27-47/h13-18,20-39,42,55-57H,7-12,19,40-41,43H2,1-6H3/p+1/t55-,56+,57+,63?/m0/s1
InChIKeyVZIGSKKDDODBID-DLPSUIEJSA-O
XLogP12.24
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.23
LogP ≤ 512.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione (CID 87559107) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione is CCCCCCCCCO[C@H]1C[C@H]([N+]2(C(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)C=C(C)C(=O)NC2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione?
The InChIKey is VZIGSKKDDODBID-DLPSUIEJSA-O. The full InChI is InChI=1S/C61H68N2O9/c1-7-8-9-10-11-12-19-40-70-55-41-57(72-56(55)43-71-61(48-22-17-14-18-23-48,49-28-36-53(68-5)37-29-49)50-30-38-54(69-6)39-31-50)63(42-44(2)58(64)62-59(63)65)60(45-20-15-13-16-21-45,46-24-32-51(66-3)33-25-46)47-26-34-52(67-4)35-27-47/h13-18,20-39,42,55-57H,7-12,19,40-41,43H2,1-6H3/p+1/t55-,56+,57+,63?/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione?
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione has a molecular weight of 974.23 g/mol, XLogP of 12.24, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-nonoxyoxolan-2-yl]-1-[bis(4-methoxyphenyl)-phenylmethyl]-5-methylpyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 87559107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).