sodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide

C45H66NNa — CID 177432652

IUPACsodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide
SMILESC1CC(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[N-]C(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)C1.[Na+]
InChIInChI=1S/C45H66N.Na/c1-2-44(40-16-28-4-29(17-40)6-30(5-28)18-40,41-19-31-7-32(20-41)9-33(8-31)21-41)46-45(3-1,42-22-34-10-35(23-42)12-36(11-34)24-42)43-25-37-13-38(26-43)15-39(14-37)27-43;/h28-39H,1-27H2;/q-1;+1
InChIKeyBJGPMQLTWRGUSH-UHFFFAOYSA-N
MW644.02 g/mol
LogP8.89
Rot. Bonds4

About sodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide

sodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide (PubChem CID 177432652) has the molecular formula C45H66NNa and a molecular weight of 644.02 g/mol. Its IUPAC name is sodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide.

Molecular Properties

Compound Namesodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide
PubChem CID177432652
Molecular FormulaC45H66NNa
Molecular Weight644.02 g/mol
Exact Mass643.51
IUPAC Namesodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide
SMILESC1CC(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[N-]C(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)C1.[Na+]
InChIInChI=1S/C45H66N.Na/c1-2-44(40-16-28-4-29(17-40)6-30(5-28)18-40,41-19-31-7-32(20-41)9-33(8-31)21-41)46-45(3-1,42-22-34-10-35(23-42)12-36(11-34)24-42)43-25-37-13-38(26-43)15-39(14-37)27-43;/h28-39H,1-27H2;/q-1;+1
InChIKeyBJGPMQLTWRGUSH-UHFFFAOYSA-N
XLogP8.89
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.02
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,2,6,6-tetrakis(1-adamantyl)piperidine
CID 177432653
bicyclo[1.1.1]pentane;cyclobutane;cycloheptane;cyclohexane;cyclopentane;cyclopropane
CID 162048501
1-(1-adamantyl)-N,N-dimethylcyclopentan-1-amine
CID 512345
adamantane;cycloheptane
CID 173136693
sodium adamantan-1-olate
CID 23673189
1-(1-methylcyclohexyl)adamantane carbonate
CID 22447747
1-adamantyl-(1-methylcyclohexyl)methanone
CID 58708576
1-(1-isocyanatocyclohexyl)adamantane
CID 175283465
1-(1-adamantyl)cyclohex-2-en-1-ol
CID 11746527
1-adamantyl(piperidin-1-yl)methanimine
CID 63179713
1-(1-adamantyl)-2-methylcyclopropan-1-amine
CID 79332665
5-(1-adamantyl)adamantan-2-ol
CID 68898703

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide?
The IUPAC name of sodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide (CID 177432652) is sodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide.
What is the SMILES notation for sodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide?
The canonical SMILES for sodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide is C1CC(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[N-]C(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)C1.[Na+].
What is the InChIKey of sodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide?
The InChIKey is BJGPMQLTWRGUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N.Na/c1-2-44(40-16-28-4-29(17-40)6-30(5-28)18-40,41-19-31-7-32(20-41)9-33(8-31)21-41)46-45(3-1,42-22-34-10-35(23-42)12-36(11-34)24-42)43-25-37-13-38(26-43)15-39(14-37)27-43;/h28-39H,1-27H2;/q-1;+1.
What are the key properties of sodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide?
sodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide has a molecular weight of 644.02 g/mol, XLogP of 8.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,6,6-tetrakis(1-adamantyl)piperidin-1-ide is sourced from PubChem (CID 177432652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).