1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium

C22H32N2+2 — CID 7344676

IUPAC1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium
SMILESC[C@@H]1CCC[C@@H]([NH+]2CC[NH+](Cc3cccc4ccccc34)CC2)C1
InChIInChI=1S/C22H30N2/c1-18-6-4-10-21(16-18)24-14-12-23(13-15-24)17-20-9-5-8-19-7-2-3-11-22(19)20/h2-3,5,7-9,11,18,21H,4,6,10,12-17H2,1H3/p+2/t18-,21-/m1/s1
InChIKeyCZCKYGJDLOMYKO-WIYYLYMNSA-P
MW324.51 g/mol
LogP1.70
Rot. Bonds3

About 1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium

1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium (PubChem CID 7344676) has the molecular formula C22H32N2+2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium
PubChem CID7344676
Molecular FormulaC22H32N2+2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium
SMILESC[C@@H]1CCC[C@@H]([NH+]2CC[NH+](Cc3cccc4ccccc34)CC2)C1
InChIInChI=1S/C22H30N2/c1-18-6-4-10-21(16-18)24-14-12-23(13-15-24)17-20-9-5-8-19-7-2-3-11-22(19)20/h2-3,5,7-9,11,18,21H,4,6,10,12-17H2,1H3/p+2/t18-,21-/m1/s1
InChIKeyCZCKYGJDLOMYKO-WIYYLYMNSA-P
XLogP1.70
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 7109025
1-(4-methylcyclohexyl)-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium
CID 7334376
1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 7108968
1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948179
1-(3-methylcyclohexyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755703
1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6970842
2-[4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol
CID 7325688
1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6969723
1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium
CID 6937897
1-[(2,4-dimethoxyphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948507
3-methyl-N-(naphthalen-1-ylmethyl)cyclohexan-1-amine
CID 43317418
1-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7325686

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium?
The IUPAC name of 1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium (CID 7344676) is 1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium is C[C@@H]1CCC[C@@H]([NH+]2CC[NH+](Cc3cccc4ccccc34)CC2)C1.
What is the InChIKey of 1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium?
The InChIKey is CZCKYGJDLOMYKO-WIYYLYMNSA-P. The full InChI is InChI=1S/C22H30N2/c1-18-6-4-10-21(16-18)24-14-12-23(13-15-24)17-20-9-5-8-19-7-2-3-11-22(19)20/h2-3,5,7-9,11,18,21H,4,6,10,12-17H2,1H3/p+2/t18-,21-/m1/s1.
What are the key properties of 1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium?
1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium has a molecular weight of 324.51 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium is sourced from PubChem (CID 7344676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).