4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde

C12H23N2O+ — CID 6938555

IUPAC4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde
SMILESC[C@H]1CCC[C@@H]([NH+]2CCN(C=O)CC2)C1
InChIInChI=1S/C12H22N2O/c1-11-3-2-4-12(9-11)14-7-5-13(10-15)6-8-14/h10-12H,2-9H2,1H3/p+1/t11-,12+/m0/s1
InChIKeyNZYWGSAPGWWQQO-NWDGAFQWSA-O
MW211.33 g/mol
LogP-0.08
Rot. Bonds2

About 4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde

4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde (PubChem CID 6938555) has the molecular formula C12H23N2O+ and a molecular weight of 211.33 g/mol. Its IUPAC name is 4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde.

Molecular Properties

Compound Name4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde
PubChem CID6938555
Molecular FormulaC12H23N2O+
Molecular Weight211.33 g/mol
Exact Mass211.18
IUPAC Name4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde
SMILESC[C@H]1CCC[C@@H]([NH+]2CCN(C=O)CC2)C1
InChIInChI=1S/C12H22N2O/c1-11-3-2-4-12(9-11)14-7-5-13(10-15)6-8-14/h10-12H,2-9H2,1H3/p+1/t11-,12+/m0/s1
InChIKeyNZYWGSAPGWWQQO-NWDGAFQWSA-O
XLogP-0.08
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylcyclohexyl)pyrrolidin-1-ium hydroxide
CID 159786967
2-methyl-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium
CID 3758594
1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 7410064
4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde
CID 758116
[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 6944865
[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 6944868
2-methyl-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium perchlorate
CID 44887480
(2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6937136
(3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939968
furan-2-yl-[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939767
[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 6963372
(3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939933

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde?
The IUPAC name of 4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde (CID 6938555) is 4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde.
What is the SMILES notation for 4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde?
The canonical SMILES for 4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde is C[C@H]1CCC[C@@H]([NH+]2CCN(C=O)CC2)C1.
What is the InChIKey of 4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde?
The InChIKey is NZYWGSAPGWWQQO-NWDGAFQWSA-O. The full InChI is InChI=1S/C12H22N2O/c1-11-3-2-4-12(9-11)14-7-5-13(10-15)6-8-14/h10-12H,2-9H2,1H3/p+1/t11-,12+/m0/s1.
What are the key properties of 4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde?
4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde has a molecular weight of 211.33 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde is sourced from PubChem (CID 6938555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).