1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium

C14H26N2+2 — CID 18389551

IUPAC1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](C[C@H]2C[C@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C14H24N2/c1-2-15-5-7-16(8-6-15)11-14-10-12-3-4-13(14)9-12/h3-4,12-14H,2,5-11H2,1H3/p+2/t12-,13+,14+/m0/s1
InChIKeyPDGVEKQRRLWLAS-BFHYXJOUSA-P
MW222.38 g/mol
LogP-1.00
Rot. Bonds3

About 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium

1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium (PubChem CID 18389551) has the molecular formula C14H26N2+2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium
PubChem CID18389551
Molecular FormulaC14H26N2+2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Name1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](C[C@H]2C[C@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C14H24N2/c1-2-15-5-7-16(8-6-15)11-14-10-12-3-4-13(14)9-12/h3-4,12-14H,2,5-11H2,1H3/p+2/t12-,13+,14+/m0/s1
InChIKeyPDGVEKQRRLWLAS-BFHYXJOUSA-P
XLogP-1.00
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium with MolForge

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Related Compounds

1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-ethylpiperazine
CID 2845906
1-(Cyclohex-3-en-1-ylmethyl)piperazine
CID 3150600
1-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]piperazine
CID 24850675
2-(piperazin-1-yl)-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine
CID 2867167
(Bicyclo(2.2.1)hept-5-en-2-ylmethyl)(propan-2-yl)amine
CID 43225117
Cambridge id 5429487
CID 2846063
1-(5-Bicyclo[2.2.1]hept-2-enylmethyl)-4-butan-2-ylpiperazine
CID 2881302
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine
CID 3150613
{Bicyclo[2.2.1]hept-5-en-2-ylmethyl}(butyl)amine
CID 19753053
({Bicyclo[2.2.1]hept-5-en-2-yl}methyl)(tert-butyl)amine
CID 43754984
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine
CID 86778763
4-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 16302489

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium?
The IUPAC name of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium (CID 18389551) is 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium.
What is the SMILES notation for 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium?
The canonical SMILES for 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium is CC[NH+]1CC[NH+](C[C@H]2C[C@H]3C=C[C@@H]2C3)CC1.
What is the InChIKey of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium?
The InChIKey is PDGVEKQRRLWLAS-BFHYXJOUSA-P. The full InChI is InChI=1S/C14H24N2/c1-2-15-5-7-16(8-6-15)11-14-10-12-3-4-13(14)9-12/h3-4,12-14H,2,5-11H2,1H3/p+2/t12-,13+,14+/m0/s1.
What are the key properties of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium?
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium has a molecular weight of 222.38 g/mol, XLogP of -1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylpiperazine-1,4-diium is sourced from PubChem (CID 18389551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).