[4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite

C27H39FN2O4+2 — CID 58070567

IUPAC[4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite
SMILESCOc1ccc(C2(O)CC[N+](C)(CC[N+]3(C)CCC(O)(c4ccc(OF)cc4)CC3)CC2)cc1
InChIInChI=1S/C27H39FN2O4/c1-29(16-12-26(31,13-17-29)22-4-8-24(33-3)9-5-22)20-21-30(2)18-14-27(32,15-19-30)23-6-10-25(34-28)11-7-23/h4-11,31-32H,12-21H2,1-3H3/q+2
InChIKeyLXOYGTOFYIDHNH-UHFFFAOYSA-N
MW474.62 g/mol
LogP3.51
Rot. Bonds7

About [4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite

[4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite (PubChem CID 58070567) has the molecular formula C27H39FN2O4+2 and a molecular weight of 474.62 g/mol. Its IUPAC name is [4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite.

Molecular Properties

Compound Name[4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite
PubChem CID58070567
Molecular FormulaC27H39FN2O4+2
Molecular Weight474.62 g/mol
Exact Mass474.29
IUPAC Name[4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite
SMILESCOc1ccc(C2(O)CC[N+](C)(CC[N+]3(C)CCC(O)(c4ccc(OF)cc4)CC3)CC2)cc1
InChIInChI=1S/C27H39FN2O4/c1-29(16-12-26(31,13-17-29)22-4-8-24(33-3)9-5-22)20-21-30(2)18-14-27(32,15-19-30)23-6-10-25(34-28)11-7-23/h4-11,31-32H,12-21H2,1-3H3/q+2
InChIKeyLXOYGTOFYIDHNH-UHFFFAOYSA-N
XLogP3.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite?
The IUPAC name of [4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite (CID 58070567) is [4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite.
What is the SMILES notation for [4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite?
The canonical SMILES for [4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite is COc1ccc(C2(O)CC[N+](C)(CC[N+]3(C)CCC(O)(c4ccc(OF)cc4)CC3)CC2)cc1.
What is the InChIKey of [4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite?
The InChIKey is LXOYGTOFYIDHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2O4/c1-29(16-12-26(31,13-17-29)22-4-8-24(33-3)9-5-22)20-21-30(2)18-14-27(32,15-19-30)23-6-10-25(34-28)11-7-23/h4-11,31-32H,12-21H2,1-3H3/q+2.
What are the key properties of [4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite?
[4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite has a molecular weight of 474.62 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite is sourced from PubChem (CID 58070567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).