[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium

C22H26NO3+ — CID 8639360

IUPAC[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
SMILESC[C@@H](O)c1ccc(-c2ccc(C[NH2+][C@H](C)[C@H](O)c3ccccc3)o2)cc1
InChIInChI=1S/C22H25NO3/c1-15(22(25)19-6-4-3-5-7-19)23-14-20-12-13-21(26-20)18-10-8-17(9-11-18)16(2)24/h3-13,15-16,22-25H,14H2,1-2H3/p+1/t15-,16-,22+/m1/s1
InChIKeyVYSXKPWWGYKNEV-MCFFVMPBSA-O
MW352.45 g/mol
LogP3.19
Rot. Bonds7

About [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium

[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium (PubChem CID 8639360) has the molecular formula C22H26NO3+ and a molecular weight of 352.45 g/mol. Its IUPAC name is [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium.

Molecular Properties

Compound Name[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
PubChem CID8639360
Molecular FormulaC22H26NO3+
Molecular Weight352.45 g/mol
Exact Mass352.19
IUPAC Name[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
SMILESC[C@@H](O)c1ccc(-c2ccc(C[NH2+][C@H](C)[C@H](O)c3ccccc3)o2)cc1
InChIInChI=1S/C22H25NO3/c1-15(22(25)19-6-4-3-5-7-19)23-14-20-12-13-21(26-20)18-10-8-17(9-11-18)16(2)24/h3-13,15-16,22-25H,14H2,1-2H3/p+1/t15-,16-,22+/m1/s1
InChIKeyVYSXKPWWGYKNEV-MCFFVMPBSA-O
XLogP3.19
TPSA70.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The IUPAC name of [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium (CID 8639360) is [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium.
What is the SMILES notation for [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The canonical SMILES for [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium is C[C@@H](O)c1ccc(-c2ccc(C[NH2+][C@H](C)[C@H](O)c3ccccc3)o2)cc1.
What is the InChIKey of [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The InChIKey is VYSXKPWWGYKNEV-MCFFVMPBSA-O. The full InChI is InChI=1S/C22H25NO3/c1-15(22(25)19-6-4-3-5-7-19)23-14-20-12-13-21(26-20)18-10-8-17(9-11-18)16(2)24/h3-13,15-16,22-25H,14H2,1-2H3/p+1/t15-,16-,22+/m1/s1.
What are the key properties of [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium has a molecular weight of 352.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium is sourced from PubChem (CID 8639360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).