[(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium

C22H33N2O3+ — CID 7415803

IUPAC[(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESC=CCC[C@@H](O)C[NH+](CCOC)Cc1cccn1Cc1cccc(OC)c1
InChIInChI=1S/C22H32N2O3/c1-4-5-10-21(25)18-23(13-14-26-2)17-20-9-7-12-24(20)16-19-8-6-11-22(15-19)27-3/h4,6-9,11-12,15,21,25H,1,5,10,13-14,16-18H2,2-3H3/p+1/t21-/m1/s1
InChIKeyIKYVWBNKZVJYDY-OAQYLSRUSA-O
MW373.52 g/mol
LogP1.90
Rot. Bonds13

About [(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium

[(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium (PubChem CID 7415803) has the molecular formula C22H33N2O3+ and a molecular weight of 373.52 g/mol. Its IUPAC name is [(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
PubChem CID7415803
Molecular FormulaC22H33N2O3+
Molecular Weight373.52 g/mol
Exact Mass373.25
IUPAC Name[(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESC=CCC[C@@H](O)C[NH+](CCOC)Cc1cccn1Cc1cccc(OC)c1
InChIInChI=1S/C22H32N2O3/c1-4-5-10-21(25)18-23(13-14-26-2)17-20-9-7-12-24(20)16-19-8-6-11-22(15-19)27-3/h4,6-9,11-12,15,21,25H,1,5,10,13-14,16-18H2,2-3H3/p+1/t21-/m1/s1
InChIKeyIKYVWBNKZVJYDY-OAQYLSRUSA-O
XLogP1.90
TPSA48.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium with MolForge

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Related Compounds

[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium
CID 7216369
[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7297185
(2R)-1-[2-methoxyethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 7415804
ethyl-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7112673
[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium
CID 7237069
[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7398232
[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
1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 42794651
[(2R)-2-hydroxy-3-phenylpropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7218498
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium
CID 7419592
(1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium
CID 7399379

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The IUPAC name of [(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium (CID 7415803) is [(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium.
What is the SMILES notation for [(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The canonical SMILES for [(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium is C=CCC[C@@H](O)C[NH+](CCOC)Cc1cccn1Cc1cccc(OC)c1.
What is the InChIKey of [(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The InChIKey is IKYVWBNKZVJYDY-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H32N2O3/c1-4-5-10-21(25)18-23(13-14-26-2)17-20-9-7-12-24(20)16-19-8-6-11-22(15-19)27-3/h4,6-9,11-12,15,21,25H,1,5,10,13-14,16-18H2,2-3H3/p+1/t21-/m1/s1.
What are the key properties of [(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium?
[(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium has a molecular weight of 373.52 g/mol, XLogP of 1.90, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium is sourced from PubChem (CID 7415803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).