[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium

C20H30N2O3+2 — CID 7263979

IUPAC[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
SMILESC[C@@H](O)c1ccc(-c2ccc(C[NH2+]CCC[NH+]3CCOCC3)o2)cc1
InChIInChI=1S/C20H28N2O3/c1-16(23)17-3-5-18(6-4-17)20-8-7-19(25-20)15-21-9-2-10-22-11-13-24-14-12-22/h3-8,16,21,23H,2,9-15H2,1H3/p+2/t16-/m1/s1
InChIKeyDMCDXVZRZITAOS-MRXNPFEDSA-P
MW346.47 g/mol
LogP0.37
Rot. Bonds8

About [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium

[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium (PubChem CID 7263979) has the molecular formula C20H30N2O3+2 and a molecular weight of 346.47 g/mol. Its IUPAC name is [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium.

Molecular Properties

Compound Name[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
PubChem CID7263979
Molecular FormulaC20H30N2O3+2
Molecular Weight346.47 g/mol
Exact Mass346.22
IUPAC Name[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
SMILESC[C@@H](O)c1ccc(-c2ccc(C[NH2+]CCC[NH+]3CCOCC3)o2)cc1
InChIInChI=1S/C20H28N2O3/c1-16(23)17-3-5-18(6-4-17)20-8-7-19(25-20)15-21-9-2-10-22-11-13-24-14-12-22/h3-8,16,21,23H,2,9-15H2,1H3/p+2/t16-/m1/s1
InChIKeyDMCDXVZRZITAOS-MRXNPFEDSA-P
XLogP0.37
TPSA63.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
The IUPAC name of [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium (CID 7263979) is [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium.
What is the SMILES notation for [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
The canonical SMILES for [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium is C[C@@H](O)c1ccc(-c2ccc(C[NH2+]CCC[NH+]3CCOCC3)o2)cc1.
What is the InChIKey of [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
The InChIKey is DMCDXVZRZITAOS-MRXNPFEDSA-P. The full InChI is InChI=1S/C20H28N2O3/c1-16(23)17-3-5-18(6-4-17)20-8-7-19(25-20)15-21-9-2-10-22-11-13-24-14-12-22/h3-8,16,21,23H,2,9-15H2,1H3/p+2/t16-/m1/s1.
What are the key properties of [5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium has a molecular weight of 346.47 g/mol, XLogP of 0.37, 8 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-(3-morpholin-4-ium-4-ylpropyl)azanium is sourced from PubChem (CID 7263979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).