1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium

C17H32N2+2 — CID 11859999

IUPAC1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium
SMILESCCC(CC)[NH+]1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C17H30N2/c1-3-17(4-2)19-9-7-18(8-10-19)13-16-12-14-5-6-15(16)11-14/h5-6,14-17H,3-4,7-13H2,1-2H3/p+2/t14-,15+,16-/m1/s1
InChIKeyDDWDAWLJRHKZHU-OWCLPIDISA-P
MW264.46 g/mol
LogP0.17
Rot. Bonds5

About 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium

1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium (PubChem CID 11859999) has the molecular formula C17H32N2+2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium
PubChem CID11859999
Molecular FormulaC17H32N2+2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium
SMILESCCC(CC)[NH+]1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C17H30N2/c1-3-17(4-2)19-9-7-18(8-10-19)13-16-12-14-5-6-15(16)11-14/h5-6,14-17H,3-4,7-13H2,1-2H3/p+2/t14-,15+,16-/m1/s1
InChIKeyDDWDAWLJRHKZHU-OWCLPIDISA-P
XLogP0.17
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 50.17
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,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium
CID 6593196
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium
CID 11906462
(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
CID 96570682
[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 11861969
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium
CID 11917664
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 11861509
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 18389512
5-(2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 21079931
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 11897053
2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol
CID 11899368
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium?
The IUPAC name of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium (CID 11859999) is 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium.
What is the SMILES notation for 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium?
The canonical SMILES for 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium is CCC(CC)[NH+]1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium?
The InChIKey is DDWDAWLJRHKZHU-OWCLPIDISA-P. The full InChI is InChI=1S/C17H30N2/c1-3-17(4-2)19-9-7-18(8-10-19)13-16-12-14-5-6-15(16)11-14/h5-6,14-17H,3-4,7-13H2,1-2H3/p+2/t14-,15+,16-/m1/s1.
What are the key properties of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium?
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium has a molecular weight of 264.46 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine-1,4-diium is sourced from PubChem (CID 11859999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).