[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium

C22H32FN2O2+ — CID 7216369

IUPAC[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium
SMILESC=CCC[C@H](O)C[NH+](CCCOC)Cc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C22H31FN2O2/c1-3-4-11-22(26)18-24(12-7-14-27-2)17-21-10-6-13-25(21)16-19-8-5-9-20(23)15-19/h3,5-6,8-10,13,15,22,26H,1,4,7,11-12,14,16-18H2,2H3/p+1/t22-/m0/s1
InChIKeyMTWYTWBXOXTOCR-QFIPXVFZSA-O
MW375.51 g/mol
LogP2.42
Rot. Bonds13

About [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium

[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium (PubChem CID 7216369) has the molecular formula C22H32FN2O2+ and a molecular weight of 375.51 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium
PubChem CID7216369
Molecular FormulaC22H32FN2O2+
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium
SMILESC=CCC[C@H](O)C[NH+](CCCOC)Cc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C22H31FN2O2/c1-3-4-11-22(26)18-24(12-7-14-27-2)17-21-10-6-13-25(21)16-19-8-5-9-20(23)15-19/h3,5-6,8-10,13,15,22,26H,1,4,7,11-12,14,16-18H2,2H3/p+1/t22-/m0/s1
InChIKeyMTWYTWBXOXTOCR-QFIPXVFZSA-O
XLogP2.42
TPSA38.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium
CID 7399893
[(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7415803
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium
CID 7410788
[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7297185
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium
CID 7400455
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium
CID 7419748
3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7207635
[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7398232
1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 42794651
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42794916
(2R)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 7399345
(2R)-1-[2-methoxyethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 7415804

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium?
The IUPAC name of [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium (CID 7216369) is [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium is C=CCC[C@H](O)C[NH+](CCCOC)Cc1cccn1Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium?
The InChIKey is MTWYTWBXOXTOCR-QFIPXVFZSA-O. The full InChI is InChI=1S/C22H31FN2O2/c1-3-4-11-22(26)18-24(12-7-14-27-2)17-21-10-6-13-25(21)16-19-8-5-9-20(23)15-19/h3,5-6,8-10,13,15,22,26H,1,4,7,11-12,14,16-18H2,2H3/p+1/t22-/m0/s1.
What are the key properties of [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium?
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium has a molecular weight of 375.51 g/mol, XLogP of 2.42, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium is sourced from PubChem (CID 7216369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).