(1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium

C19H32N2+2 — CID 7446009

IUPAC(1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium
SMILESC[C@@H]1CCC[C@@H]([NH2+]C2CC[NH+](Cc3ccccc3)CC2)C1
InChIInChI=1S/C19H30N2/c1-16-6-5-9-19(14-16)20-18-10-12-21(13-11-18)15-17-7-3-2-4-8-17/h2-4,7-8,16,18-20H,5-6,9-15H2,1H3/p+2/t16-,19-/m1/s1
InChIKeyDDTFZLQLMMIXHG-VQIMIIECSA-P
MW288.48 g/mol
LogP1.38
Rot. Bonds4

About (1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium

(1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium (PubChem CID 7446009) has the molecular formula C19H32N2+2 and a molecular weight of 288.48 g/mol. Its IUPAC name is (1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium.

Molecular Properties

Compound Name(1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium
PubChem CID7446009
Molecular FormulaC19H32N2+2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name(1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium
SMILESC[C@@H]1CCC[C@@H]([NH2+]C2CC[NH+](Cc3ccccc3)CC2)C1
InChIInChI=1S/C19H30N2/c1-16-6-5-9-19(14-16)20-18-10-12-21(13-11-18)15-17-7-3-2-4-8-17/h2-4,7-8,16,18-20H,5-6,9-15H2,1H3/p+2/t16-,19-/m1/s1
InChIKeyDDTFZLQLMMIXHG-VQIMIIECSA-P
XLogP1.38
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze (1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium with MolForge

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Related Compounds

(1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium
CID 18555393
(3R)-1-benzyl-3-methylpiperidin-1-ium
CID 7170878
1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 7445786
(1-benzylpiperidin-1-ium-4-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7446012
1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium
CID 6937897
(1R)-N,N-dibenzyl-3-methylcyclohexan-1-amine
CID 150583379
ethylbenzene;methylcyclobutane
CID 176989756
[(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium
CID 86312678
1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
CID 7436888
(1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium
CID 7778195
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
(1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride
CID 163755321

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium?
The IUPAC name of (1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium (CID 7446009) is (1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium.
What is the SMILES notation for (1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium?
The canonical SMILES for (1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium is C[C@@H]1CCC[C@@H]([NH2+]C2CC[NH+](Cc3ccccc3)CC2)C1.
What is the InChIKey of (1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium?
The InChIKey is DDTFZLQLMMIXHG-VQIMIIECSA-P. The full InChI is InChI=1S/C19H30N2/c1-16-6-5-9-19(14-16)20-18-10-12-21(13-11-18)15-17-7-3-2-4-8-17/h2-4,7-8,16,18-20H,5-6,9-15H2,1H3/p+2/t16-,19-/m1/s1.
What are the key properties of (1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium?
(1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium has a molecular weight of 288.48 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium is sourced from PubChem (CID 7446009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).