benzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium

C28H38N2+2 — CID 11861457

IUPACbenzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium
SMILESC1=C[C@H]2C[C@@H]1C[C@H]2C[NH+]1CCC([NH+](CCc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C28H36N2/c1-3-7-23(8-4-1)13-18-30(21-24-9-5-2-6-10-24)28-14-16-29(17-15-28)22-27-20-25-11-12-26(27)19-25/h1-12,25-28H,13-22H2/p+2/t25-,26+,27+/m1/s1
InChIKeyHRDKAWLNZHWKTJ-PVHODMMVSA-P
MW402.63 g/mol
LogP2.57
Rot. Bonds8

About benzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium

benzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium (PubChem CID 11861457) has the molecular formula C28H38N2+2 and a molecular weight of 402.63 g/mol. Its IUPAC name is benzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium.

Molecular Properties

Compound Namebenzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium
PubChem CID11861457
Molecular FormulaC28H38N2+2
Molecular Weight402.63 g/mol
Exact Mass402.30
IUPAC Namebenzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium
SMILESC1=C[C@H]2C[C@@H]1C[C@H]2C[NH+]1CCC([NH+](CCc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C28H36N2/c1-3-7-23(8-4-1)13-18-30(21-24-9-5-2-6-10-24)28-14-16-29(17-15-28)22-27-20-25-11-12-26(27)19-25/h1-12,25-28H,13-22H2/p+2/t25-,26+,27+/m1/s1
InChIKeyHRDKAWLNZHWKTJ-PVHODMMVSA-P
XLogP2.57
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.63
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium?
The IUPAC name of benzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium (CID 11861457) is benzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium.
What is the SMILES notation for benzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium?
The canonical SMILES for benzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium is C1=C[C@H]2C[C@@H]1C[C@H]2C[NH+]1CCC([NH+](CCc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of benzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium?
The InChIKey is HRDKAWLNZHWKTJ-PVHODMMVSA-P. The full InChI is InChI=1S/C28H36N2/c1-3-7-23(8-4-1)13-18-30(21-24-9-5-2-6-10-24)28-14-16-29(17-15-28)22-27-20-25-11-12-26(27)19-25/h1-12,25-28H,13-22H2/p+2/t25-,26+,27+/m1/s1.
What are the key properties of benzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium?
benzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium has a molecular weight of 402.63 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-1-ium-4-yl]-(2-phenylethyl)azanium is sourced from PubChem (CID 11861457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).