(1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium

C21H38N3O+3 — CID 7996862

IUPAC(1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium
SMILESCC(C)C[NH+]1CCO[C@@H](C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H35N3O/c1-18(2)15-24-12-13-25-21(17-24)14-22-20-8-10-23(11-9-20)16-19-6-4-3-5-7-19/h3-7,18,20-22H,8-17H2,1-2H3/p+3/t21-/m0/s1
InChIKeyUIHVWQOHGNLRGE-NRFANRHFSA-Q
MW348.56 g/mol
LogP-1.26
Rot. Bonds7

About (1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium

(1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium (PubChem CID 7996862) has the molecular formula C21H38N3O+3 and a molecular weight of 348.56 g/mol. Its IUPAC name is (1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium.

Molecular Properties

Compound Name(1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium
PubChem CID7996862
Molecular FormulaC21H38N3O+3
Molecular Weight348.56 g/mol
Exact Mass348.30
IUPAC Name(1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium
SMILESCC(C)C[NH+]1CCO[C@@H](C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H35N3O/c1-18(2)15-24-12-13-25-21(17-24)14-22-20-8-10-23(11-9-20)16-19-6-4-3-5-7-19/h3-7,18,20-22H,8-17H2,1-2H3/p+3/t21-/m0/s1
InChIKeyUIHVWQOHGNLRGE-NRFANRHFSA-Q
XLogP-1.26
TPSA34.72 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze (1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

(4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium
CID 9268033
1-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea
CID 9283756
1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea
CID 9283758
[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]azanium
CID 9453965
(1-benzylpiperidin-1-ium-4-yl)-[(2R)-2-hydroxyhexyl]azanium
CID 7100266
(1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium
CID 7999489
(2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium
CID 9036682
[(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium
CID 86312678
(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9256336
1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium
CID 7391920
(1-benzylpiperidin-1-ium-4-yl)-[(1R,3R)-3-methylcyclohexyl]azanium
CID 7446009
(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)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium?
The IUPAC name of (1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium (CID 7996862) is (1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium.
What is the SMILES notation for (1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium?
The canonical SMILES for (1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium is CC(C)C[NH+]1CCO[C@@H](C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)C1.
What is the InChIKey of (1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium?
The InChIKey is UIHVWQOHGNLRGE-NRFANRHFSA-Q. The full InChI is InChI=1S/C21H35N3O/c1-18(2)15-24-12-13-25-21(17-24)14-22-20-8-10-23(11-9-20)16-19-6-4-3-5-7-19/h3-7,18,20-22H,8-17H2,1-2H3/p+3/t21-/m0/s1.
What are the key properties of (1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium?
(1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium has a molecular weight of 348.56 g/mol, XLogP of -1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-1-ium-4-yl)-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium is sourced from PubChem (CID 7996862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).