1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium

C19H27N2O+ — CID 11860054

IUPAC1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium
SMILESCOc1cccc(N2CC[NH+](C[C@@H]3C[C@H]4C=C[C@@H]3C4)CC2)c1
InChIInChI=1S/C19H26N2O/c1-22-19-4-2-3-18(13-19)21-9-7-20(8-10-21)14-17-12-15-5-6-16(17)11-15/h2-6,13,15-17H,7-12,14H2,1H3/p+1/t15-,16+,17-/m0/s1
InChIKeyCLEJNHHVAKTSRW-BBWFWOEESA-O
MW299.44 g/mol
LogP1.61
Rot. Bonds4

About 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium

1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium (PubChem CID 11860054) has the molecular formula C19H27N2O+ and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium
PubChem CID11860054
Molecular FormulaC19H27N2O+
Molecular Weight299.44 g/mol
Exact Mass299.21
IUPAC Name1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium
SMILESCOc1cccc(N2CC[NH+](C[C@@H]3C[C@H]4C=C[C@@H]3C4)CC2)c1
InChIInChI=1S/C19H26N2O/c1-22-19-4-2-3-18(13-19)21-9-7-20(8-10-21)14-17-12-15-5-6-16(17)11-15/h2-6,13,15-17H,7-12,14H2,1H3/p+1/t15-,16+,17-/m0/s1
InChIKeyCLEJNHHVAKTSRW-BBWFWOEESA-O
XLogP1.61
TPSA16.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.61
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-phenylpiperazin-1-ium
CID 11917664
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 7108948
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 3145139
[4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7354682
[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
[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone
CID 6593190
4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate
CID 28942731
1-(3-methoxyphenyl)azepane
CID 57276431
bis(1-(3-methoxyphenyl)piperazine);dihydrochloride
CID 70182951
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415
1-(3-methoxyphenyl)-4-(oxiran-2-ylmethyl)piperazine
CID 10243741
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium
CID 6593196

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium (CID 11860054) is 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium is COc1cccc(N2CC[NH+](C[C@@H]3C[C@H]4C=C[C@@H]3C4)CC2)c1.
What is the InChIKey of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium?
The InChIKey is CLEJNHHVAKTSRW-BBWFWOEESA-O. The full InChI is InChI=1S/C19H26N2O/c1-22-19-4-2-3-18(13-19)21-9-7-20(8-10-21)14-17-12-15-5-6-16(17)11-15/h2-6,13,15-17H,7-12,14H2,1H3/p+1/t15-,16+,17-/m0/s1.
What are the key properties of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium?
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium has a molecular weight of 299.44 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 11860054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).