1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium

C21H32N2O2+2 — CID 11897053

IUPAC1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+](C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)c1OC
InChIInChI=1S/C21H30N2O2/c1-24-20-5-3-4-18(21(20)25-2)14-22-8-10-23(11-9-22)15-19-13-16-6-7-17(19)12-16/h3-7,16-17,19H,8-15H2,1-2H3/p+2/t16-,17+,19+/m1/s1
InChIKeyVJLNIMQTDUUJFE-AOIWGVFYSA-P
MW344.50 g/mol
LogP0.20
Rot. Bonds6

About 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 11897053) has the molecular formula C21H32N2O2+2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID11897053
Molecular FormulaC21H32N2O2+2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+](C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)c1OC
InChIInChI=1S/C21H30N2O2/c1-24-20-5-3-4-18(21(20)25-2)14-22-8-10-23(11-9-22)15-19-13-16-6-7-17(19)12-16/h3-7,16-17,19H,8-15H2,1-2H3/p+2/t16-,17+,19+/m1/s1
InChIKeyVJLNIMQTDUUJFE-AOIWGVFYSA-P
XLogP0.20
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 50.20
H-Bond Donors ≤ 52
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-[(3-bromo-4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 11861509
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 11899373
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 6941232
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 2223714
1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6948174
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7405993
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 11860054
1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948179
1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6981648
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
[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-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 18389512

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium (CID 11897053) is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium is COc1cccc(C[NH+]2CC[NH+](C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)c1OC.
What is the InChIKey of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is VJLNIMQTDUUJFE-AOIWGVFYSA-P. The full InChI is InChI=1S/C21H30N2O2/c1-24-20-5-3-4-18(21(20)25-2)14-22-8-10-23(11-9-22)15-19-13-16-6-7-17(19)12-16/h3-7,16-17,19H,8-15H2,1-2H3/p+2/t16-,17+,19+/m1/s1.
What are the key properties of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 344.50 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 11897053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).