2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C26H38N3+3 — CID 3526276

IUPAC2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESc1ccc(C[NH+]2CCC([NH+]3CCC([NH+]4CCc5ccccc5C4)CC3)CC2)cc1
InChIInChI=1S/C26H35N3/c1-2-6-22(7-3-1)20-27-15-11-25(12-16-27)28-18-13-26(14-19-28)29-17-10-23-8-4-5-9-24(23)21-29/h1-9,25-26H,10-21H2/p+3
InChIKeyNHFCEWHZPAEOOB-UHFFFAOYSA-Q
MW392.61 g/mol
LogP-0.08
Rot. Bonds4

About 2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium

2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 3526276) has the molecular formula C26H38N3+3 and a molecular weight of 392.61 g/mol. Its IUPAC name is 2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID3526276
Molecular FormulaC26H38N3+3
Molecular Weight392.61 g/mol
Exact Mass392.30
IUPAC Name2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESc1ccc(C[NH+]2CCC([NH+]3CCC([NH+]4CCc5ccccc5C4)CC3)CC2)cc1
InChIInChI=1S/C26H35N3/c1-2-6-22(7-3-1)20-27-15-11-25(12-16-27)28-18-13-26(14-19-28)29-17-10-23-8-4-5-9-24(23)21-29/h1-9,25-26H,10-21H2/p+3
InChIKeyNHFCEWHZPAEOOB-UHFFFAOYSA-Q
XLogP-0.08
TPSA13.32 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Analyze 2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 6982157
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
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
[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol
CID 7047277
1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium
CID 7445801
4-[(4-pyrrolidin-1-ium-1-ylpiperidin-1-ium-1-yl)methyl]pyridine
CID 7026293
1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium
CID 6937897
1-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7403675
(1-benzylpiperidin-1-ium-4-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7446012
N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline
CID 6939785
2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol
CID 4517289

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 3526276) is 2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium is c1ccc(C[NH+]2CCC([NH+]3CCC([NH+]4CCc5ccccc5C4)CC3)CC2)cc1.
What is the InChIKey of 2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is NHFCEWHZPAEOOB-UHFFFAOYSA-Q. The full InChI is InChI=1S/C26H35N3/c1-2-6-22(7-3-1)20-27-15-11-25(12-16-27)28-18-13-26(14-19-28)29-17-10-23-8-4-5-9-24(23)21-29/h1-9,25-26H,10-21H2/p+3.
What are the key properties of 2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 392.61 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 3526276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).