1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride

C16H26ClNO — CID 44656009

IUPAC1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride
SMILESO=C(C[NH+]1CCCC1)C12CC3CC(CC(C3)C1)C2.[Cl-]
InChIInChI=1S/C16H25NO.ClH/c18-15(11-17-3-1-2-4-17)16-8-12-5-13(9-16)7-14(6-12)10-16;/h12-14H,1-11H2;1H
InChIKeyUDAJJZDSGHNTSS-UHFFFAOYSA-N
MW283.84 g/mol
LogP-1.55
Rot. Bonds3

About 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride

1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride (PubChem CID 44656009) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride.

Molecular Properties

Compound Name1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride
PubChem CID44656009
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride
SMILESO=C(C[NH+]1CCCC1)C12CC3CC(CC(C3)C1)C2.[Cl-]
InChIInChI=1S/C16H25NO.ClH/c18-15(11-17-3-1-2-4-17)16-8-12-5-13(9-16)7-14(6-12)10-16;/h12-14H,1-11H2;1H
InChIKeyUDAJJZDSGHNTSS-UHFFFAOYSA-N
XLogP-1.55
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone
CID 4539241
1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
CID 44658244
1-[(5S,7R)-3-phenyl-1-adamantyl]-2-piperidin-1-ium-1-ylethanone
CID 7471204
1-(1-adamantyl)-2-fluoroethanone
CID 4015721
1-(1-adamantyl)-2-chloroethanone
CID 12824145
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009
1-(1-adamantyl)pentan-1-one
CID 526927
1-(1-adamantyl)-2-(1-adamantylamino)ethanone
CID 3292373
3-acetyl-1-(1-adamantyl)pentane-1,4-dione
CID 15890051
(E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one
CID 11436932
3-(1-adamantyl)-3-oxopropane-1-sulfonate
CID 156663669
1-(1-adamantyl)heptan-1-one
CID 12572511

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride?
The IUPAC name of 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride (CID 44656009) is 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride.
What is the SMILES notation for 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride?
The canonical SMILES for 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride is O=C(C[NH+]1CCCC1)C12CC3CC(CC(C3)C1)C2.[Cl-].
What is the InChIKey of 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride?
The InChIKey is UDAJJZDSGHNTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO.ClH/c18-15(11-17-3-1-2-4-17)16-8-12-5-13(9-16)7-14(6-12)10-16;/h12-14H,1-11H2;1H.
What are the key properties of 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride?
1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride has a molecular weight of 283.84 g/mol, XLogP of -1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride is sourced from PubChem (CID 44656009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).