1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium

C15H27N2O2S+ — CID 6593196

IUPAC1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium
SMILESCCCS(=O)(=O)N1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C15H26N2O2S/c1-2-9-20(18,19)17-7-5-16(6-8-17)12-15-11-13-3-4-14(15)10-13/h3-4,13-15H,2,5-12H2,1H3/p+1/t13-,14+,15-/m1/s1
InChIKeyCYXYNMSOFRFXOP-QLFBSQMISA-O
MW299.46 g/mol
LogP0.14
Rot. Bonds5

About 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium

1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium (PubChem CID 6593196) has the molecular formula C15H27N2O2S+ and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium
PubChem CID6593196
Molecular FormulaC15H27N2O2S+
Molecular Weight299.46 g/mol
Exact Mass299.18
IUPAC Name1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium
SMILESCCCS(=O)(=O)N1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C15H26N2O2S/c1-2-9-20(18,19)17-7-5-16(6-8-17)12-15-11-13-3-4-14(15)10-13/h3-4,13-15H,2,5-12H2,1H3/p+1/t13-,14+,15-/m1/s1
InChIKeyCYXYNMSOFRFXOP-QLFBSQMISA-O
XLogP0.14
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-propylsulfonylpiperazine
CID 6593197
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 18389749
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
CID 18389111
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium
CID 11917664
1,4-bis(propylsulfonyl)-1,4-diazepane
CID 52744132
[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-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 11860054
[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18389438
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
CID 7221368
(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
CID 96570682
1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane
CID 110799667
[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone
CID 6593190

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium?
The IUPAC name of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium (CID 6593196) is 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium is CCCS(=O)(=O)N1CC[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-propylsulfonylpiperazin-1-ium?
The InChIKey is CYXYNMSOFRFXOP-QLFBSQMISA-O. The full InChI is InChI=1S/C15H26N2O2S/c1-2-9-20(18,19)17-7-5-16(6-8-17)12-15-11-13-3-4-14(15)10-13/h3-4,13-15H,2,5-12H2,1H3/p+1/t13-,14+,15-/m1/s1.
What are the key properties of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium?
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium has a molecular weight of 299.46 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 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-propylsulfonylpiperazin-1-ium is sourced from PubChem (CID 6593196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).