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

C19H27N3O2+2 — CID 18389512

IUPAC1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CC[NH+](C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1
InChIInChI=1S/C19H25N3O2/c23-22(24)19-5-2-15(3-6-19)13-20-7-9-21(10-8-20)14-18-12-16-1-4-17(18)11-16/h1-6,16-18H,7-14H2/p+2/t16-,17-,18+/m0/s1
InChIKeyXGWPXXNQWMMZDI-OKZBNKHCSA-P
MW329.44 g/mol
LogP0.09
Rot. Bonds5

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

1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium (PubChem CID 18389512) has the molecular formula C19H27N3O2+2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
PubChem CID18389512
Molecular FormulaC19H27N3O2+2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CC[NH+](C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1
InChIInChI=1S/C19H25N3O2/c23-22(24)19-5-2-15(3-6-19)13-20-7-9-21(10-8-20)14-18-12-16-1-4-17(18)11-16/h1-6,16-18H,7-14H2/p+2/t16-,17-,18+/m0/s1
InChIKeyXGWPXXNQWMMZDI-OKZBNKHCSA-P
XLogP0.09
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium
CID 11906462
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-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine
CID 11898910
1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
CID 4745770
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
1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981606
1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981701
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium
CID 11917664
3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4755188
(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86066030

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium (CID 18389512) is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium is O=[N+]([O-])c1ccc(C[NH+]2CC[NH+](C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1.
What is the InChIKey of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
The InChIKey is XGWPXXNQWMMZDI-OKZBNKHCSA-P. The full InChI is InChI=1S/C19H25N3O2/c23-22(24)19-5-2-15(3-6-19)13-20-7-9-21(10-8-20)14-18-12-16-1-4-17(18)11-16/h1-6,16-18H,7-14H2/p+2/t16-,17-,18+/m0/s1.
What are the key properties of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium has a molecular weight of 329.44 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 18389512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).