[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium

C26H37N2O3+ — CID 7288764

IUPAC[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESCc1ccccc1Cn1cccc1C[NH+](CCC(C)C)C[C@H](O)COCc1ccco1
InChIInChI=1S/C26H36N2O3/c1-21(2)12-14-27(18-25(29)19-30-20-26-11-7-15-31-26)17-24-10-6-13-28(24)16-23-9-5-4-8-22(23)3/h4-11,13,15,21,25,29H,12,14,16-20H2,1-3H3/p+1/t25-/m0/s1
InChIKeyYIUSGAGXGMRGPM-VWLOTQADSA-O
MW425.59 g/mol
LogP3.45
Rot. Bonds13

About [(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium

[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium (PubChem CID 7288764) has the molecular formula C26H37N2O3+ and a molecular weight of 425.59 g/mol. Its IUPAC name is [(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
PubChem CID7288764
Molecular FormulaC26H37N2O3+
Molecular Weight425.59 g/mol
Exact Mass425.28
IUPAC Name[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESCc1ccccc1Cn1cccc1C[NH+](CCC(C)C)C[C@H](O)COCc1ccco1
InChIInChI=1S/C26H36N2O3/c1-21(2)12-14-27(18-25(29)19-30-20-26-11-7-15-31-26)17-24-10-6-13-28(24)16-23-9-5-4-8-22(23)3/h4-11,13,15,21,25,29H,12,14,16-20H2,1-3H3/p+1/t25-/m0/s1
InChIKeyYIUSGAGXGMRGPM-VWLOTQADSA-O
XLogP3.45
TPSA51.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium with MolForge

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Related Compounds

[(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7364052
[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7437795
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium
CID 7205821
(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium
CID 7205873
[(2R)-2-hydroxy-3-phenylpropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7218498
(2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
CID 7419693
(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 7296193
(2R)-1-(furan-2-ylmethoxy)-3-[(2-methylphenyl)methyl-propylamino]propan-2-ol
CID 93162765
1-(furan-2-ylmethoxy)-3-[3-methylbutyl-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol
CID 24715644
(2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7207225
cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7338138
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 7202218

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The IUPAC name of [(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium (CID 7288764) is [(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium.
What is the SMILES notation for [(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The canonical SMILES for [(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium is Cc1ccccc1Cn1cccc1C[NH+](CCC(C)C)C[C@H](O)COCc1ccco1.
What is the InChIKey of [(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The InChIKey is YIUSGAGXGMRGPM-VWLOTQADSA-O. The full InChI is InChI=1S/C26H36N2O3/c1-21(2)12-14-27(18-25(29)19-30-20-26-11-7-15-31-26)17-24-10-6-13-28(24)16-23-9-5-4-8-22(23)3/h4-11,13,15,21,25,29H,12,14,16-20H2,1-3H3/p+1/t25-/m0/s1.
What are the key properties of [(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium has a molecular weight of 425.59 g/mol, XLogP of 3.45, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium is sourced from PubChem (CID 7288764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).