[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium

C23H35N2O3+ — CID 7237069

IUPAC[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium
SMILESC=CCOC[C@@H](O)C[NH+](Cc1cccn1Cc1cccc(OC)c1)CC(C)C
InChIInChI=1S/C23H34N2O3/c1-5-12-28-18-22(26)17-24(14-19(2)3)16-21-9-7-11-25(21)15-20-8-6-10-23(13-20)27-4/h5-11,13,19,22,26H,1,12,14-18H2,2-4H3/p+1/t22-/m0/s1
InChIKeyXZGGAJHGROXMMA-QFIPXVFZSA-O
MW387.54 g/mol
LogP2.15
Rot. Bonds13

About [(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium

[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium (PubChem CID 7237069) has the molecular formula C23H35N2O3+ and a molecular weight of 387.54 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium
PubChem CID7237069
Molecular FormulaC23H35N2O3+
Molecular Weight387.54 g/mol
Exact Mass387.26
IUPAC Name[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium
SMILESC=CCOC[C@@H](O)C[NH+](Cc1cccn1Cc1cccc(OC)c1)CC(C)C
InChIInChI=1S/C23H34N2O3/c1-5-12-28-18-22(26)17-24(14-19(2)3)16-21-9-7-11-25(21)15-20-8-6-10-23(13-20)27-4/h5-11,13,19,22,26H,1,12,14-18H2,2-4H3/p+1/t22-/m0/s1
InChIKeyXZGGAJHGROXMMA-QFIPXVFZSA-O
XLogP2.15
TPSA48.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.54
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7297185
[(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7415803
cyclopropyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7262232
cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7264471
1-methoxy-3-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 42794946
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium
CID 7400455
ethyl-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7112673
[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7398232
(2R)-1-[2-methoxyethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 7415804
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42794916
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium
CID 7216369
(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 [(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium?
The IUPAC name of [(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium (CID 7237069) is [(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium?
The canonical SMILES for [(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium is C=CCOC[C@@H](O)C[NH+](Cc1cccn1Cc1cccc(OC)c1)CC(C)C.
What is the InChIKey of [(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium?
The InChIKey is XZGGAJHGROXMMA-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H34N2O3/c1-5-12-28-18-22(26)17-24(14-19(2)3)16-21-9-7-11-25(21)15-20-8-6-10-23(13-20)27-4/h5-11,13,19,22,26H,1,12,14-18H2,2-4H3/p+1/t22-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium?
[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium has a molecular weight of 387.54 g/mol, XLogP of 2.15, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium is sourced from PubChem (CID 7237069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).