[5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium

C23H32NO4+ — CID 101272941

IUPAC[5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium
SMILESCOC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2C[NH2+]CCCO)cc1
InChIInChI=1S/C23H31NO4/c1-23(2,3)20-10-11-21(19(14-20)15-24-12-5-13-25)28-16-17-6-8-18(9-7-17)22(26)27-4/h6-11,14,24-25H,5,12-13,15-16H2,1-4H3/p+1
InChIKeyUGLGEXWMGBKFJD-UHFFFAOYSA-O
MW386.51 g/mol
LogP2.80
Rot. Bonds9

About [5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium

[5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium (PubChem CID 101272941) has the molecular formula C23H32NO4+ and a molecular weight of 386.51 g/mol. Its IUPAC name is [5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium.

Molecular Properties

Compound Name[5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium
PubChem CID101272941
Molecular FormulaC23H32NO4+
Molecular Weight386.51 g/mol
Exact Mass386.23
IUPAC Name[5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium
SMILESCOC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2C[NH2+]CCCO)cc1
InChIInChI=1S/C23H31NO4/c1-23(2,3)20-10-11-21(19(14-20)15-24-12-5-13-25)28-16-17-6-8-18(9-7-17)22(26)27-4/h6-11,14,24-25H,5,12-13,15-16H2,1-4H3/p+1
InChIKeyUGLGEXWMGBKFJD-UHFFFAOYSA-O
XLogP2.80
TPSA72.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium?
The IUPAC name of [5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium (CID 101272941) is [5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium.
What is the SMILES notation for [5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium?
The canonical SMILES for [5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium is COC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2C[NH2+]CCCO)cc1.
What is the InChIKey of [5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium?
The InChIKey is UGLGEXWMGBKFJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31NO4/c1-23(2,3)20-10-11-21(19(14-20)15-24-12-5-13-25)28-16-17-6-8-18(9-7-17)22(26)27-4/h6-11,14,24-25H,5,12-13,15-16H2,1-4H3/p+1.
What are the key properties of [5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium?
[5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium has a molecular weight of 386.51 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-(3-hydroxypropyl)azanium is sourced from PubChem (CID 101272941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).