(1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium

C19H30N2+2 — CID 18555393

IUPAC(1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium
SMILESc1ccc(C[NH+]2CCC([NH2+][C@H]3C[C@@H]4CC[C@@H]3C4)CC2)cc1
InChIInChI=1S/C19H28N2/c1-2-4-15(5-3-1)14-21-10-8-18(9-11-21)20-19-13-16-6-7-17(19)12-16/h1-5,16-20H,6-14H2/p+2/t16-,17-,19+/m1/s1
InChIKeyDZGQRVIEVQBMOS-LMMKCTJWSA-P
MW286.46 g/mol
LogP0.99
Rot. Bonds4

About (1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium

(1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium (PubChem CID 18555393) has the molecular formula C19H30N2+2 and a molecular weight of 286.46 g/mol. Its IUPAC name is (1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium.

Molecular Properties

Compound Name(1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium
PubChem CID18555393
Molecular FormulaC19H30N2+2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name(1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium
SMILESc1ccc(C[NH+]2CCC([NH2+][C@H]3C[C@@H]4CC[C@@H]3C4)CC2)cc1
InChIInChI=1S/C19H28N2/c1-2-4-15(5-3-1)14-21-10-8-18(9-11-21)20-19-13-16-6-7-17(19)12-16/h1-5,16-20H,6-14H2/p+2/t16-,17-,19+/m1/s1
InChIKeyDZGQRVIEVQBMOS-LMMKCTJWSA-P
XLogP0.99
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze (1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium with MolForge

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Related Compounds

(1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium
CID 7446009
(1-benzylpiperidin-1-ium-4-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7446012
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium
CID 2251504
[(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium
CID 86312678
(1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium
CID 7778195
(1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride
CID 163755321
5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride
CID 86647688
(1-benzylpiperidin-1-ium-4-yl)-[(2R)-2-hydroxyhexyl]azanium
CID 7100266
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide
CID 11861973
1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium
CID 6937897
1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 6982157

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium?
The IUPAC name of (1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium (CID 18555393) is (1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium.
What is the SMILES notation for (1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium?
The canonical SMILES for (1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium is c1ccc(C[NH+]2CCC([NH2+][C@H]3C[C@@H]4CC[C@@H]3C4)CC2)cc1.
What is the InChIKey of (1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium?
The InChIKey is DZGQRVIEVQBMOS-LMMKCTJWSA-P. The full InChI is InChI=1S/C19H28N2/c1-2-4-15(5-3-1)14-21-10-8-18(9-11-21)20-19-13-16-6-7-17(19)12-16/h1-5,16-20H,6-14H2/p+2/t16-,17-,19+/m1/s1.
What are the key properties of (1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium?
(1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium has a molecular weight of 286.46 g/mol, XLogP of 0.99, 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,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium is sourced from PubChem (CID 18555393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).