[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol

C18H30N2O+2 — CID 7047277

IUPAC[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol
SMILESOC[C@H]1CCC[NH+](C2CC[NH+](Cc3ccccc3)CC2)C1
InChIInChI=1S/C18H28N2O/c21-15-17-7-4-10-20(14-17)18-8-11-19(12-9-18)13-16-5-2-1-3-6-16/h1-3,5-6,17-18,21H,4,7-15H2/p+2/t17-/m0/s1
InChIKeyXSWPYIXKJZYSFI-KRWDZBQOSA-P
MW290.45 g/mol
LogP-0.48
Rot. Bonds4

About [(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol

[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol (PubChem CID 7047277) has the molecular formula C18H30N2O+2 and a molecular weight of 290.45 g/mol. Its IUPAC name is [(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol
PubChem CID7047277
Molecular FormulaC18H30N2O+2
Molecular Weight290.45 g/mol
Exact Mass290.23
IUPAC Name[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol
SMILESOC[C@H]1CCC[NH+](C2CC[NH+](Cc3ccccc3)CC2)C1
InChIInChI=1S/C18H28N2O/c21-15-17-7-4-10-20(14-17)18-8-11-19(12-9-18)13-16-5-2-1-3-6-16/h1-3,5-6,17-18,21H,4,7-15H2/p+2/t17-/m0/s1
InChIKeyXSWPYIXKJZYSFI-KRWDZBQOSA-P
XLogP-0.48
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze [(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol with MolForge

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Related Compounds

1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 7445786
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
(3R)-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-ol
CID 7047298
1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 6982157
(3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium
CID 7047233
(3R)-1-benzyl-3-methylpiperidin-1-ium
CID 7170878
[(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol
CID 6937809
4-[(4-pyrrolidin-1-ium-1-ylpiperidin-1-ium-1-yl)methyl]pyridine
CID 7026293
2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 3526276
1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium
CID 7445801
1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 6945670
[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]methanol
CID 2223740

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol?
The IUPAC name of [(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol (CID 7047277) is [(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol.
What is the SMILES notation for [(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol?
The canonical SMILES for [(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol is OC[C@H]1CCC[NH+](C2CC[NH+](Cc3ccccc3)CC2)C1.
What is the InChIKey of [(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol?
The InChIKey is XSWPYIXKJZYSFI-KRWDZBQOSA-P. The full InChI is InChI=1S/C18H28N2O/c21-15-17-7-4-10-20(14-17)18-8-11-19(12-9-18)13-16-5-2-1-3-6-16/h1-3,5-6,17-18,21H,4,7-15H2/p+2/t17-/m0/s1.
What are the key properties of [(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol?
[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol has a molecular weight of 290.45 g/mol, XLogP of -0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol is sourced from PubChem (CID 7047277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).