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

C18H25N2+ — CID 11917664

IUPAC1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium
SMILESC1=C[C@H]2C[C@@H]1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H24N2/c1-2-4-18(5-3-1)20-10-8-19(9-11-20)14-17-13-15-6-7-16(17)12-15/h1-7,15-17H,8-14H2/p+1/t15-,16+,17-/m1/s1
InChIKeyXHLIVZUGWXPOEE-IXDOHACOSA-O
MW269.41 g/mol
LogP1.60
Rot. Bonds3

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

1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium (PubChem CID 11917664) has the molecular formula C18H25N2+ and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium.

Molecular Properties

Compound Name1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium
PubChem CID11917664
Molecular FormulaC18H25N2+
Molecular Weight269.41 g/mol
Exact Mass269.20
IUPAC Name1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium
SMILESC1=C[C@H]2C[C@@H]1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H24N2/c1-2-4-18(5-3-1)20-10-8-19(9-11-20)14-17-13-15-6-7-16(17)12-15/h1-7,15-17H,8-14H2/p+1/t15-,16+,17-/m1/s1
InChIKeyXHLIVZUGWXPOEE-IXDOHACOSA-O
XLogP1.60
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium with MolForge

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Related Compounds

1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 11860054
benzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium
CID 11861457
[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone
CID 6593190
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium
CID 6593196
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 18389749
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium
CID 11906462
[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,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 18389512
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
5-(2-phenylethyl)bicyclo[2.2.1]hept-2-ene
CID 21426212
[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
(1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 100999801

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium?
The IUPAC name of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium (CID 11917664) is 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium.
What is the SMILES notation for 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium?
The canonical SMILES for 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium is C1=C[C@H]2C[C@@H]1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium?
The InChIKey is XHLIVZUGWXPOEE-IXDOHACOSA-O. The full InChI is InChI=1S/C18H24N2/c1-2-4-18(5-3-1)20-10-8-19(9-11-20)14-17-13-15-6-7-16(17)12-15/h1-7,15-17H,8-14H2/p+1/t15-,16+,17-/m1/s1.
What are the key properties of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium?
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium has a molecular weight of 269.41 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 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-phenylpiperazin-1-ium is sourced from PubChem (CID 11917664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).