1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium

C21H38N2+2 — CID 6981620

IUPAC1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium
SMILESC1CCCC([NH+]2CC[NH+](C3C4CC5CC(C4)CC3C5)CC2)CC1
InChIInChI=1S/C21H36N2/c1-2-4-6-20(5-3-1)22-7-9-23(10-8-22)21-18-12-16-11-17(14-18)15-19(21)13-16/h16-21H,1-15H2/p+2
InChIKeyBNFLZDLCTVUCCV-UHFFFAOYSA-P
MW318.55 g/mol
LogP1.32
Rot. Bonds2

About 1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium

1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium (PubChem CID 6981620) has the molecular formula C21H38N2+2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium
PubChem CID6981620
Molecular FormulaC21H38N2+2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium
SMILESC1CCCC([NH+]2CC[NH+](C3C4CC5CC(C4)CC3C5)CC2)CC1
InChIInChI=1S/C21H36N2/c1-2-4-6-20(5-3-1)22-7-9-23(10-8-22)21-18-12-16-11-17(14-18)15-19(21)13-16/h16-21H,1-15H2/p+2
InChIKeyBNFLZDLCTVUCCV-UHFFFAOYSA-P
XLogP1.32
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.55
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1,4-dicyclohexylpiperazine-1,4-diium
CID 4743451
1-cyclooctyl-4-methylpiperazine-1,4-diium
CID 6938601
adamantane;cycloheptane
CID 173136693
(1-cyclopentylpiperidin-1-ium-4-yl)azanium
CID 7183175
1-cyclohexylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 67340942
bicyclo[1.1.1]pentane;cyclobutane;cycloheptane;cyclohexane;cyclopentane;cyclopropane
CID 162048501
1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4742647
1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 7410064
bicyclo[5.3.1]undecane
CID 14399147
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane
CID 142046247
(3R,11S)-tricyclo[5.5.1.03,11]tridecane
CID 54121059
(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 6979642

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium?
The IUPAC name of 1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium (CID 6981620) is 1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium.
What is the SMILES notation for 1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium?
The canonical SMILES for 1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium is C1CCCC([NH+]2CC[NH+](C3C4CC5CC(C4)CC3C5)CC2)CC1.
What is the InChIKey of 1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium?
The InChIKey is BNFLZDLCTVUCCV-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H36N2/c1-2-4-6-20(5-3-1)22-7-9-23(10-8-22)21-18-12-16-11-17(14-18)15-19(21)13-16/h16-21H,1-15H2/p+2.
What are the key properties of 1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium?
1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium has a molecular weight of 318.55 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-cycloheptylpiperazine-1,4-diium is sourced from PubChem (CID 6981620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).