4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium

C32H32N2O4 — CID 139195042

IUPAC4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
SMILESOc1ccc(C23CC4CC(C2)CC(c2ccc(O)cc2)(C4)C3)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C22H24O2.C10H8N2O2/c23-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(24)8-4-18;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,15-16,23-24H,9-14H2;1-8H
InChIKeyPTHFKFKJNNBJAC-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.51
Rot. Bonds3

About 4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium

4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 139195042) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID139195042
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
SMILESOc1ccc(C23CC4CC(C2)CC(c2ccc(O)cc2)(C4)C3)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C22H24O2.C10H8N2O2/c23-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(24)8-4-18;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,15-16,23-24H,9-14H2;1-8H
InChIKeyPTHFKFKJNNBJAC-UHFFFAOYSA-N
XLogP5.51
TPSA94.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium (CID 139195042) is 4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium is Oc1ccc(C23CC4CC(C2)CC(c2ccc(O)cc2)(C4)C3)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of 4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is PTHFKFKJNNBJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2.C10H8N2O2/c23-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(24)8-4-18;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,15-16,23-24H,9-14H2;1-8H.
What are the key properties of 4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 508.62 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 139195042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).