1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride

C17H30Cl2N2O — CID 44658244

IUPAC1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
SMILESC[NH+]1CC[NH+](CC(=O)C23CC4CC(CC(C4)C2)C3)CC1.[Cl-].[Cl-]
InChIInChI=1S/C17H28N2O.2ClH/c1-18-2-4-19(5-3-18)12-16(20)17-9-13-6-14(10-17)8-15(7-13)11-17;;/h13-15H,2-12H2,1H3;2*1H
InChIKeyBWPJUIGVFGZYFF-UHFFFAOYSA-N
MW349.35 g/mol
LogP-6.81
Rot. Bonds3

About 1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride

1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride (PubChem CID 44658244) has the molecular formula C17H30Cl2N2O and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
PubChem CID44658244
Molecular FormulaC17H30Cl2N2O
Molecular Weight349.35 g/mol
Exact Mass348.17
IUPAC Name1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
SMILESC[NH+]1CC[NH+](CC(=O)C23CC4CC(CC(C4)C2)C3)CC1.[Cl-].[Cl-]
InChIInChI=1S/C17H28N2O.2ClH/c1-18-2-4-19(5-3-18)12-16(20)17-9-13-6-14(10-17)8-15(7-13)11-17;;/h13-15H,2-12H2,1H3;2*1H
InChIKeyBWPJUIGVFGZYFF-UHFFFAOYSA-N
XLogP-6.81
TPSA25.95 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 5-6.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride
CID 44656009
1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone
CID 4539241
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009
1-(1-adamantyl)-2-fluoroethanone
CID 4015721
1-(1-adamantyl)-2-chloroethanone
CID 12824145
1-(1-adamantyl)pentan-1-one
CID 526927
1-[(5S,7R)-3-phenyl-1-adamantyl]-2-piperidin-1-ium-1-ylethanone
CID 7471204
3-acetyl-1-(1-adamantyl)pentane-1,4-dione
CID 15890051
(E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one
CID 11436932
1-(1-adamantyl)hexadecan-1-one
CID 68814604
1-(1-adamantyl)heptan-1-one
CID 12572511
3-(1-adamantyl)-3-oxopropane-1-sulfonate
CID 156663669

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride?
The IUPAC name of 1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride (CID 44658244) is 1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride.
What is the SMILES notation for 1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride?
The canonical SMILES for 1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride is C[NH+]1CC[NH+](CC(=O)C23CC4CC(CC(C4)C2)C3)CC1.[Cl-].[Cl-].
What is the InChIKey of 1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride?
The InChIKey is BWPJUIGVFGZYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O.2ClH/c1-18-2-4-19(5-3-18)12-16(20)17-9-13-6-14(10-17)8-15(7-13)11-17;;/h13-15H,2-12H2,1H3;2*1H.
What are the key properties of 1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride?
1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride has a molecular weight of 349.35 g/mol, XLogP of -6.81, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride is sourced from PubChem (CID 44658244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).