1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium

C22H35N3+2 — CID 11877898

IUPAC1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
SMILESc1ccc(N2CC[NH+](C3CC[NH+]([C@@H]4C[C@H]5CC[C@@H]4C5)CC3)CC2)cc1
InChIInChI=1S/C22H33N3/c1-2-4-20(5-3-1)23-12-14-24(15-13-23)21-8-10-25(11-9-21)22-17-18-6-7-19(22)16-18/h1-5,18-19,21-22H,6-17H2/p+2/t18-,19+,22+/m0/s1
InChIKeyNTMVEFPSIQONBD-NNMXDRDESA-P
MW341.54 g/mol
LogP0.63
Rot. Bonds3

About 1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium

1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium (PubChem CID 11877898) has the molecular formula C22H35N3+2 and a molecular weight of 341.54 g/mol. Its IUPAC name is 1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium.

Molecular Properties

Compound Name1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
PubChem CID11877898
Molecular FormulaC22H35N3+2
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
SMILESc1ccc(N2CC[NH+](C3CC[NH+]([C@@H]4C[C@H]5CC[C@@H]4C5)CC3)CC2)cc1
InChIInChI=1S/C22H33N3/c1-2-4-20(5-3-1)23-12-14-24(15-13-23)21-8-10-25(11-9-21)22-17-18-6-7-19(22)16-18/h1-5,18-19,21-22H,6-17H2/p+2/t18-,19+,22+/m0/s1
InChIKeyNTMVEFPSIQONBD-NNMXDRDESA-P
XLogP0.63
TPSA12.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium with MolForge

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Related Compounds

1-Bicyclo[2.2.1]hept-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2846322
1-Bicyclo[2.2.1]hept-2-yl-4-phenylpiperazine
CID 2846385
N-phenyl-1'-(2-phenylethyl)-[1,4'-bipiperidin]-4-amine
CID 156588928
1-[[4-(dimethylamino)phenyl]methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine
CID 44591886
Cambridge id 5462674
CID 3384319
aniline, N-cyclohexylmethyl-N-[2-(N-methyl)piperidinium)ethyl-
CID 171384563
N-Phenylbicyclo(2.2.1)heptan-2-amine
CID 12466395
1-[1-(5-Bicyclo[2.2.1]hept-2-enylmethyl)piperidin-4-yl]-4-(2-fluorophenyl)piperazine
CID 2911755
N-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 138999266
4-[4-(2-Bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline
CID 141213022
1-Cyclohexyl-4-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-2-yl]propyl]piperazine
CID 141554653
1-(2-Bicyclo[2.2.1]heptanyl)-4-[3-(1-fluoroethyl)phenyl]piperazine
CID 143025771

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium?
The IUPAC name of 1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium (CID 11877898) is 1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium.
What is the SMILES notation for 1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium?
The canonical SMILES for 1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium is c1ccc(N2CC[NH+](C3CC[NH+]([C@@H]4C[C@H]5CC[C@@H]4C5)CC3)CC2)cc1.
What is the InChIKey of 1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium?
The InChIKey is NTMVEFPSIQONBD-NNMXDRDESA-P. The full InChI is InChI=1S/C22H33N3/c1-2-4-20(5-3-1)23-12-14-24(15-13-23)21-8-10-25(11-9-21)22-17-18-6-7-19(22)16-18/h1-5,18-19,21-22H,6-17H2/p+2/t18-,19+,22+/m0/s1.
What are the key properties of 1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium?
1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium has a molecular weight of 341.54 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium is sourced from PubChem (CID 11877898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).