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

C21H36N2O3+2 — CID 6969727

IUPAC1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(C[NH+]2CC[NH+]([C@@H]3CCCC[C@@H]3C)CC2)cc(OC)c1OC
InChIInChI=1S/C21H34N2O3/c1-16-7-5-6-8-18(16)23-11-9-22(10-12-23)15-17-13-19(24-2)21(26-4)20(14-17)25-3/h13-14,16,18H,5-12,15H2,1-4H3/p+2/t16-,18+/m0/s1
InChIKeyQYRRTPXESVVRLK-FUHWJXTLSA-P
MW364.53 g/mol
LogP0.57
Rot. Bonds6

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

1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 6969727) has the molecular formula C21H36N2O3+2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID6969727
Molecular FormulaC21H36N2O3+2
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Name1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(C[NH+]2CC[NH+]([C@@H]3CCCC[C@@H]3C)CC2)cc(OC)c1OC
InChIInChI=1S/C21H34N2O3/c1-16-7-5-6-8-18(16)23-11-9-22(10-12-23)15-17-13-19(24-2)21(26-4)20(14-17)25-3/h13-14,16,18H,5-12,15H2,1-4H3/p+2/t16-,18+/m0/s1
InChIKeyQYRRTPXESVVRLK-FUHWJXTLSA-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-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium with MolForge

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Related Compounds

1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium
CID 6988447
1-[(3-bromophenyl)methyl]-4-[(1R,2S)-2-methylcyclohexyl]piperazine-1,4-diium
CID 6988448
1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4744187
1-[(4-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755067
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6982174
pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6981341
1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755004
1-[(2,4-dimethylphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4748229
1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6974802
pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026485
pyrrolidin-1-yl-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026483
4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol
CID 6940243

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 6969727) is 1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is COc1cc(C[NH+]2CC[NH+]([C@@H]3CCCC[C@@H]3C)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is QYRRTPXESVVRLK-FUHWJXTLSA-P. The full InChI is InChI=1S/C21H34N2O3/c1-16-7-5-6-8-18(16)23-11-9-22(10-12-23)15-17-13-19(24-2)21(26-4)20(14-17)25-3/h13-14,16,18H,5-12,15H2,1-4H3/p+2/t16-,18+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-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-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6969727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).