4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde

C12H21N2O+ — CID 6962923

IUPAC4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde
SMILESO=CN1CC[NH+](C[C@H]2CC=CCC2)CC1
InChIInChI=1S/C12H20N2O/c15-11-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-2,11-12H,3-10H2/p+1/t12-/m0/s1
InChIKeyDLSSUDRSKMFPNR-LBPRGKRZSA-O
MW209.31 g/mol
LogP-0.30
Rot. Bonds3

About 4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde

4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde (PubChem CID 6962923) has the molecular formula C12H21N2O+ and a molecular weight of 209.31 g/mol. Its IUPAC name is 4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde.

Molecular Properties

Compound Name4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde
PubChem CID6962923
Molecular FormulaC12H21N2O+
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde
SMILESO=CN1CC[NH+](C[C@H]2CC=CCC2)CC1
InChIInChI=1S/C12H20N2O/c15-11-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-2,11-12H,3-10H2/p+1/t12-/m0/s1
InChIKeyDLSSUDRSKMFPNR-LBPRGKRZSA-O
XLogP-0.30
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Cyclohex-3-en-1-ylmethyl)piperazine
CID 3150600
N-[2-[4-[(2-fluorocyclohex-2-en-1-yl)methyl]piperazin-1-yl]ethyl]acetamide
CID 70287945
N-[2-[4-[(3-fluorocyclohex-2-en-1-yl)methyl]piperazin-1-yl]ethyl]acetamide
CID 70289362
4-[(E)-5-aminopent-3-enyl]piperidine-1-carbonyl fluoride
CID 142280895
N-(cyclohex-3-en-1-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 133599162
1-(Cyclohex-3-ene-1-carbonyl)piperazine
CID 21183946
N-[2-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]ethyl]acetamide
CID 70284985
N-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]acetamide
CID 70286674
N-[2-[4-(cyclohex-2-en-1-ylmethyl)-2-methylpiperazin-1-yl]ethyl]acetamide
CID 70289513
1-(Cyclohex-2-en-1-ylmethyl)piperazine
CID 89261216
(2S)-2-(6-methylcyclohexa-2,4-dien-1-yl)piperazine-1-carbaldehyde
CID 144195595
4-[(Z)-2-ethenyl-4-(methylamino)but-2-enyl]piperidine-1-carbaldehyde
CID 173628479

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde?
The IUPAC name of 4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde (CID 6962923) is 4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde.
What is the SMILES notation for 4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde?
The canonical SMILES for 4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde is O=CN1CC[NH+](C[C@H]2CC=CCC2)CC1.
What is the InChIKey of 4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde?
The InChIKey is DLSSUDRSKMFPNR-LBPRGKRZSA-O. The full InChI is InChI=1S/C12H20N2O/c15-11-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-2,11-12H,3-10H2/p+1/t12-/m0/s1.
What are the key properties of 4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde?
4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde has a molecular weight of 209.31 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde is sourced from PubChem (CID 6962923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).