(1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium

C22H35N3O3+2 — CID 7399379

IUPAC(1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium
SMILESCOCC[NH+](Cc1cccn1Cc1ccccc1)C[C@@H](O)C[NH+]1CCOCC1
InChIInChI=1S/C22H33N3O3/c1-27-13-10-24(19-22(26)18-23-11-14-28-15-12-23)17-21-8-5-9-25(21)16-20-6-3-2-4-7-20/h2-9,22,26H,10-19H2,1H3/p+2/t22-/m0/s1
InChIKeyLKKMCJJYQMAUMT-QFIPXVFZSA-P
MW389.54 g/mol
LogP-1.16
Rot. Bonds11

About (1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium

(1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium (PubChem CID 7399379) has the molecular formula C22H35N3O3+2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium.

Molecular Properties

Compound Name(1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium
PubChem CID7399379
Molecular FormulaC22H35N3O3+2
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name(1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium
SMILESCOCC[NH+](Cc1cccn1Cc1ccccc1)C[C@@H](O)C[NH+]1CCOCC1
InChIInChI=1S/C22H33N3O3/c1-27-13-10-24(19-22(26)18-23-11-14-28-15-12-23)17-21-8-5-9-25(21)16-20-6-3-2-4-7-20/h2-9,22,26H,10-19H2,1H3/p+2/t22-/m0/s1
InChIKeyLKKMCJJYQMAUMT-QFIPXVFZSA-P
XLogP-1.16
TPSA52.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium with MolForge

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Related Compounds

[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7398232
[(2R)-2-hydroxy-3-phenylpropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7218498
cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium
CID 7207207
[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7437795
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium
CID 7399893
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium
CID 7410788
benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium
CID 7327700
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium
CID 7419592
[(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7415803
(2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium
CID 7493137
2-methoxyethyl-[(4-methoxyphenyl)methyl]-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7439348
(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium
CID 7205873

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium?
The IUPAC name of (1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium (CID 7399379) is (1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium.
What is the SMILES notation for (1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium?
The canonical SMILES for (1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium is COCC[NH+](Cc1cccn1Cc1ccccc1)C[C@@H](O)C[NH+]1CCOCC1.
What is the InChIKey of (1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium?
The InChIKey is LKKMCJJYQMAUMT-QFIPXVFZSA-P. The full InChI is InChI=1S/C22H33N3O3/c1-27-13-10-24(19-22(26)18-23-11-14-28-15-12-23)17-21-8-5-9-25(21)16-20-6-3-2-4-7-20/h2-9,22,26H,10-19H2,1H3/p+2/t22-/m0/s1.
What are the key properties of (1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium?
(1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium has a molecular weight of 389.54 g/mol, XLogP of -1.16, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium is sourced from PubChem (CID 7399379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).