1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium

C18H34N2+2 — CID 7354703

IUPAC1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium
SMILESC[C@@H]1CCC[C@H]([NH+]2CC[NH+](C[C@H]3CC=CCC3)CC2)C1
InChIInChI=1S/C18H32N2/c1-16-6-5-9-18(14-16)20-12-10-19(11-13-20)15-17-7-3-2-4-8-17/h2-3,16-18H,4-15H2,1H3/p+2/t16-,17+,18+/m1/s1
InChIKeyPRIBEPJSCZVEBS-SQNIBIBYSA-P
MW278.48 g/mol
LogP0.70
Rot. Bonds3

About 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium

1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium (PubChem CID 7354703) has the molecular formula C18H34N2+2 and a molecular weight of 278.48 g/mol. Its IUPAC name is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium
PubChem CID7354703
Molecular FormulaC18H34N2+2
Molecular Weight278.48 g/mol
Exact Mass278.27
IUPAC Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium
SMILESC[C@@H]1CCC[C@H]([NH+]2CC[NH+](C[C@H]3CC=CCC3)CC2)C1
InChIInChI=1S/C18H32N2/c1-16-6-5-9-18(14-16)20-12-10-19(11-13-20)15-17-7-3-2-4-8-17/h2-3,16-18H,4-15H2,1H3/p+2/t16-,17+,18+/m1/s1
InChIKeyPRIBEPJSCZVEBS-SQNIBIBYSA-P
XLogP0.70
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine-1,4-diium
CID 7354705
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 6935321
1-(3-methylcyclohexyl)pyrrolidin-1-ium hydroxide
CID 159786967
1-[(2R)-butan-2-yl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 6593219
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-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 7320074
1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 7410064
1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium
CID 7344676
1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6969723
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6945656
1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 7108996

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium?
The IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium (CID 7354703) is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium?
The canonical SMILES for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium is C[C@@H]1CCC[C@H]([NH+]2CC[NH+](C[C@H]3CC=CCC3)CC2)C1.
What is the InChIKey of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium?
The InChIKey is PRIBEPJSCZVEBS-SQNIBIBYSA-P. The full InChI is InChI=1S/C18H32N2/c1-16-6-5-9-18(14-16)20-12-10-19(11-13-20)15-17-7-3-2-4-8-17/h2-3,16-18H,4-15H2,1H3/p+2/t16-,17+,18+/m1/s1.
What are the key properties of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium?
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium has a molecular weight of 278.48 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(1S,3R)-3-methylcyclohexyl]piperazine-1,4-diium is sourced from PubChem (CID 7354703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).