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

C19H32N2+2 — CID 7109025

IUPAC1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
SMILESCc1ccccc1C[NH+]1CC[NH+]([C@H]2CCC[C@@H](C)C2)CC1
InChIInChI=1S/C19H30N2/c1-16-6-5-9-19(14-16)21-12-10-20(11-13-21)15-18-8-4-3-7-17(18)2/h3-4,7-8,16,19H,5-6,9-15H2,1-2H3/p+2/t16-,19+/m1/s1
InChIKeyJJINYRCDIFJXFF-APWZRJJASA-P
MW288.48 g/mol
LogP0.86
Rot. Bonds3

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

1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium (PubChem CID 7109025) has the molecular formula C19H32N2+2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
PubChem CID7109025
Molecular FormulaC19H32N2+2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
SMILESCc1ccccc1C[NH+]1CC[NH+]([C@H]2CCC[C@@H](C)C2)CC1
InChIInChI=1S/C19H30N2/c1-16-6-5-9-19(14-16)21-12-10-20(11-13-21)15-18-8-4-3-7-17(18)2/h3-4,7-8,16,19H,5-6,9-15H2,1-2H3/p+2/t16-,19+/m1/s1
InChIKeyJJINYRCDIFJXFF-APWZRJJASA-P
XLogP0.86
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium (CID 7109025) is 1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium is Cc1ccccc1C[NH+]1CC[NH+]([C@H]2CCC[C@@H](C)C2)CC1.
What is the InChIKey of 1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is JJINYRCDIFJXFF-APWZRJJASA-P. The full InChI is InChI=1S/C19H30N2/c1-16-6-5-9-19(14-16)21-12-10-20(11-13-21)15-18-8-4-3-7-17(18)2/h3-4,7-8,16,19H,5-6,9-15H2,1-2H3/p+2/t16-,19+/m1/s1.
What are the key properties of 1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 288.48 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7109025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).