(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium

C23H33N2O2+ — CID 7205873

IUPAC(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium
SMILESC#CCOC[C@@H](O)C[NH+](CCC(C)C)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C23H32N2O2/c1-4-15-27-19-23(26)18-24(14-12-20(2)3)17-22-11-8-13-25(22)16-21-9-6-5-7-10-21/h1,5-11,13,20,23,26H,12,14-19H2,2-3H3/p+1/t23-/m0/s1
InChIKeyXKNXDROYDYNSPY-QHCPKHFHSA-O
MW369.53 g/mol
LogP1.98
Rot. Bonds12

About (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium

(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium (PubChem CID 7205873) has the molecular formula C23H33N2O2+ and a molecular weight of 369.53 g/mol. Its IUPAC name is (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium.

Molecular Properties

Compound Name(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium
PubChem CID7205873
Molecular FormulaC23H33N2O2+
Molecular Weight369.53 g/mol
Exact Mass369.25
IUPAC Name(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium
SMILESC#CCOC[C@@H](O)C[NH+](CCC(C)C)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C23H32N2O2/c1-4-15-27-19-23(26)18-24(14-12-20(2)3)17-22-11-8-13-25(22)16-21-9-6-5-7-10-21/h1,5-11,13,20,23,26H,12,14-19H2,2-3H3/p+1/t23-/m0/s1
InChIKeyXKNXDROYDYNSPY-QHCPKHFHSA-O
XLogP1.98
TPSA38.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 7362396
cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7264471
1-[(1-benzylpyrrol-2-yl)methyl-prop-2-enylamino]-3-prop-2-ynoxypropan-2-ol
CID 42794671
[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7288764
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium
CID 7205821
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium
CID 7411933
[(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7364052
[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium
CID 7237069
1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 42794956
(1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium
CID 7399379
(1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium
CID 7414167
(1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium
CID 7205882

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium?
The IUPAC name of (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium (CID 7205873) is (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium.
What is the SMILES notation for (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium?
The canonical SMILES for (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium is C#CCOC[C@@H](O)C[NH+](CCC(C)C)Cc1cccn1Cc1ccccc1.
What is the InChIKey of (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium?
The InChIKey is XKNXDROYDYNSPY-QHCPKHFHSA-O. The full InChI is InChI=1S/C23H32N2O2/c1-4-15-27-19-23(26)18-24(14-12-20(2)3)17-22-11-8-13-25(22)16-21-9-6-5-7-10-21/h1,5-11,13,20,23,26H,12,14-19H2,2-3H3/p+1/t23-/m0/s1.
What are the key properties of (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium?
(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium has a molecular weight of 369.53 g/mol, XLogP of 1.98, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium is sourced from PubChem (CID 7205873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).