[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide

C21H36INO2 — CID 10551954

IUPAC[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide
SMILESCC(=O)OC1(CCC[N+]2(C)CCCCC2)C2CC3CC(C2)CC1C3.[I-]
InChIInChI=1S/C21H36NO2.HI/c1-16(23)24-21(7-6-10-22(2)8-4-3-5-9-22)19-12-17-11-18(14-19)15-20(21)13-17;/h17-20H,3-15H2,1-2H3;1H/q+1;/p-1
InChIKeyPRHLFRBNMCAAGJ-UHFFFAOYSA-M
MW461.43 g/mol
LogP1.16
Rot. Bonds5

About [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide

[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide (PubChem CID 10551954) has the molecular formula C21H36INO2 and a molecular weight of 461.43 g/mol. Its IUPAC name is [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide.

Molecular Properties

Compound Name[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide
PubChem CID10551954
Molecular FormulaC21H36INO2
Molecular Weight461.43 g/mol
Exact Mass461.18
IUPAC Name[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide
SMILESCC(=O)OC1(CCC[N+]2(C)CCCCC2)C2CC3CC(C2)CC1C3.[I-]
InChIInChI=1S/C21H36NO2.HI/c1-16(23)24-21(7-6-10-22(2)8-4-3-5-9-22)19-12-17-11-18(14-19)15-20(21)13-17;/h17-20H,3-15H2,1-2H3;1H/q+1;/p-1
InChIKeyPRHLFRBNMCAAGJ-UHFFFAOYSA-M
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-piperidin-1-ylpropyl)-2-adamantyl] acetate
CID 10734406
3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide
CID 10835948
[2-[3-(diethylamino)propyl]-2-adamantyl] acetate
CID 10709892
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69156202
[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate
CID 23528275
[2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate
CID 23528273
bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69157016
bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69157393
2-acetyloxyadamantane-2-carboxylate
CID 6942457
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide
CID 10032608

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide?
The IUPAC name of [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide (CID 10551954) is [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide.
What is the SMILES notation for [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide?
The canonical SMILES for [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide is CC(=O)OC1(CCC[N+]2(C)CCCCC2)C2CC3CC(C2)CC1C3.[I-].
What is the InChIKey of [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide?
The InChIKey is PRHLFRBNMCAAGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H36NO2.HI/c1-16(23)24-21(7-6-10-22(2)8-4-3-5-9-22)19-12-17-11-18(14-19)15-20(21)13-17;/h17-20H,3-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide?
[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide has a molecular weight of 461.43 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide is sourced from PubChem (CID 10551954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).