(1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium

C23H33N3+2 — CID 7778195

IUPAC(1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium
SMILESc1ccc(C[NH+]2CCC([NH2+]Cc3ccccc3N3CCCC3)CC2)cc1
InChIInChI=1S/C23H31N3/c1-2-8-20(9-3-1)19-25-16-12-22(13-17-25)24-18-21-10-4-5-11-23(21)26-14-6-7-15-26/h1-5,8-11,22,24H,6-7,12-19H2/p+2
InChIKeyAIGZPVSOPWVZAN-UHFFFAOYSA-P
MW351.54 g/mol
LogP1.60
Rot. Bonds6

About (1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium

(1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium (PubChem CID 7778195) has the molecular formula C23H33N3+2 and a molecular weight of 351.54 g/mol. Its IUPAC name is (1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium.

Molecular Properties

Compound Name(1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium
PubChem CID7778195
Molecular FormulaC23H33N3+2
Molecular Weight351.54 g/mol
Exact Mass351.27
IUPAC Name(1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium
SMILESc1ccc(C[NH+]2CCC([NH2+]Cc3ccccc3N3CCCC3)CC2)cc1
InChIInChI=1S/C23H31N3/c1-2-8-20(9-3-1)19-25-16-12-22(13-17-25)24-18-21-10-4-5-11-23(21)26-14-6-7-15-26/h1-5,8-11,22,24H,6-7,12-19H2/p+2
InChIKeyAIGZPVSOPWVZAN-UHFFFAOYSA-P
XLogP1.60
TPSA24.29 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(1-benzylpiperidin-1-ium-4-yl)-[(2R)-2-hydroxyhexyl]azanium
CID 7100266
(1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium
CID 7446009
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019
N-methyl-1-phenyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]methanesulfonamide
CID 33039061
(1-benzylpiperidin-1-ium-4-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7446012
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
CID 2561378
(1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium
CID 18555393
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561913
1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium
CID 6962721
(1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium
CID 7999489

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium?
The IUPAC name of (1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium (CID 7778195) is (1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium.
What is the SMILES notation for (1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium?
The canonical SMILES for (1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium is c1ccc(C[NH+]2CCC([NH2+]Cc3ccccc3N3CCCC3)CC2)cc1.
What is the InChIKey of (1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium?
The InChIKey is AIGZPVSOPWVZAN-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H31N3/c1-2-8-20(9-3-1)19-25-16-12-22(13-17-25)24-18-21-10-4-5-11-23(21)26-14-6-7-15-26/h1-5,8-11,22,24H,6-7,12-19H2/p+2.
What are the key properties of (1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium?
(1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium has a molecular weight of 351.54 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium is sourced from PubChem (CID 7778195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).