(2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate

C28H35NO4 — CID 163817015

IUPAC(2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate
SMILESCC1(OC(=O)COc2ccc([N+]3([O-])CCCCC3)c3ccccc23)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H35NO4/c1-28(21-14-19-13-20(16-21)17-22(28)15-19)33-27(30)18-32-26-10-9-25(23-7-3-4-8-24(23)26)29(31)11-5-2-6-12-29/h3-4,7-10,19-22H,2,5-6,11-18H2,1H3
InChIKeyNSFIZBSGPPTNLL-UHFFFAOYSA-N
MW449.59 g/mol
LogP5.97
Rot. Bonds5

About (2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate

(2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate (PubChem CID 163817015) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate
PubChem CID163817015
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name(2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate
SMILESCC1(OC(=O)COc2ccc([N+]3([O-])CCCCC3)c3ccccc23)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H35NO4/c1-28(21-14-19-13-20(16-21)17-22(28)15-19)33-27(30)18-32-26-10-9-25(23-7-3-4-8-24(23)26)29(31)11-5-2-6-12-29/h3-4,7-10,19-22H,2,5-6,11-18H2,1H3
InChIKeyNSFIZBSGPPTNLL-UHFFFAOYSA-N
XLogP5.97
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The IUPAC name of (2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate (CID 163817015) is (2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate is CC1(OC(=O)COc2ccc([N+]3([O-])CCCCC3)c3ccccc23)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The InChIKey is NSFIZBSGPPTNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c1-28(21-14-19-13-20(16-21)17-22(28)15-19)33-27(30)18-32-26-10-9-25(23-7-3-4-8-24(23)26)29(31)11-5-2-6-12-29/h3-4,7-10,19-22H,2,5-6,11-18H2,1H3.
What are the key properties of (2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
(2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate has a molecular weight of 449.59 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate is sourced from PubChem (CID 163817015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).