1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium

C21H36N2O3+2 — CID 6969723

IUPAC1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CC[NH+]([C@H]2CCC[C@H](C)C2)CC1
InChIInChI=1S/C21H34N2O3/c1-16-6-5-7-18(12-16)23-10-8-22(9-11-23)15-17-13-20(25-3)21(26-4)14-19(17)24-2/h13-14,16,18H,5-12,15H2,1-4H3/p+2/t16-,18-/m0/s1
InChIKeyBNYJIUVRVYCGAM-WMZOPIPTSA-P
MW364.53 g/mol
LogP0.57
Rot. Bonds6

About 1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium

1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 6969723) has the molecular formula C21H36N2O3+2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID6969723
Molecular FormulaC21H36N2O3+2
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Name1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CC[NH+]([C@H]2CCC[C@H](C)C2)CC1
InChIInChI=1S/C21H34N2O3/c1-16-6-5-7-18(12-16)23-10-8-22(9-11-23)15-17-13-20(25-3)21(26-4)14-19(17)24-2/h13-14,16,18H,5-12,15H2,1-4H3/p+2/t16-,18-/m0/s1
InChIKeyBNYJIUVRVYCGAM-WMZOPIPTSA-P
XLogP0.57
TPSA36.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium with MolForge

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948507
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
1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948179
1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 7344854
1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 7109025
1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 7108968
1-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 4745687
1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium
CID 7344676
1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol
CID 6939511
1-[(3,5-dimethoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7319029
1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
CID 4754357

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 6969723) is 1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is COc1cc(OC)c(OC)cc1C[NH+]1CC[NH+]([C@H]2CCC[C@H](C)C2)CC1.
What is the InChIKey of 1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is BNYJIUVRVYCGAM-WMZOPIPTSA-P. The full InChI is InChI=1S/C21H34N2O3/c1-16-6-5-7-18(12-16)23-10-8-22(9-11-23)15-17-13-20(25-3)21(26-4)14-19(17)24-2/h13-14,16,18H,5-12,15H2,1-4H3/p+2/t16-,18-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 364.53 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6969723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).