1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium

C24H36N3+3 — CID 6982157

IUPAC1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
SMILESCc1ccc(C[NH+]2CC[NH+](C3CC[NH+](Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C24H33N3/c1-21-7-9-23(10-8-21)20-26-15-17-27(18-16-26)24-11-13-25(14-12-24)19-22-5-3-2-4-6-22/h2-10,24H,11-20H2,1H3/p+3
InChIKeyWWPQTAJTFMGJBT-UHFFFAOYSA-Q
MW366.57 g/mol
LogP-0.47
Rot. Bonds5

About 1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium

1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium (PubChem CID 6982157) has the molecular formula C24H36N3+3 and a molecular weight of 366.57 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
PubChem CID6982157
Molecular FormulaC24H36N3+3
Molecular Weight366.57 g/mol
Exact Mass366.29
IUPAC Name1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
SMILESCc1ccc(C[NH+]2CC[NH+](C3CC[NH+](Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C24H33N3/c1-21-7-9-23(10-8-21)20-26-15-17-27(18-16-26)24-11-13-25(14-12-24)19-22-5-3-2-4-6-22/h2-10,24H,11-20H2,1H3/p+3
InChIKeyWWPQTAJTFMGJBT-UHFFFAOYSA-Q
XLogP-0.47
TPSA13.32 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Analyze 1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium with MolForge

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Related Compounds

1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium
CID 7445801
(2R,6R)-2,6-dimethyl-4-[1-[(4-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
CID 7354743
(2S,6S)-2,6-dimethyl-4-[1-[(4-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
CID 7354744
1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium
CID 6937897
1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 7445786
1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium
CID 6962721
2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 3526276
1-ethyl-4-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 7026518
1-cycloheptyl-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 7120136
1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium
CID 7471844
1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 7410070

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium (CID 6982157) is 1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium is Cc1ccc(C[NH+]2CC[NH+](C3CC[NH+](Cc4ccccc4)CC3)CC2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is WWPQTAJTFMGJBT-UHFFFAOYSA-Q. The full InChI is InChI=1S/C24H33N3/c1-21-7-9-23(10-8-21)20-26-15-17-27(18-16-26)24-11-13-25(14-12-24)19-22-5-3-2-4-6-22/h2-10,24H,11-20H2,1H3/p+3.
What are the key properties of 1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium?
1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 366.57 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6982157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).