bis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane

C24H44NO4+ — CID 161004546

IUPACbis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane
SMILESC.C.C.C.CC(O)COc1ccc([N+](C)(C)c2ccc(OCC(C)O)cc2)cc1
InChIInChI=1S/C20H28NO4.4CH4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23;;;;/h5-12,15-16,22-23H,13-14H2,1-4H3;4*1H4/q+1;;;;
InChIKeyJFYVPYWZJOALIR-UHFFFAOYSA-N
MW410.62 g/mol
LogP5.65
Rot. Bonds8

About bis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane

bis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane (PubChem CID 161004546) has the molecular formula C24H44NO4+ and a molecular weight of 410.62 g/mol. Its IUPAC name is bis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane.

Molecular Properties

Compound Namebis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane
PubChem CID161004546
Molecular FormulaC24H44NO4+
Molecular Weight410.62 g/mol
Exact Mass410.33
IUPAC Namebis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane
SMILESC.C.C.C.CC(O)COc1ccc([N+](C)(C)c2ccc(OCC(C)O)cc2)cc1
InChIInChI=1S/C20H28NO4.4CH4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23;;;;/h5-12,15-16,22-23H,13-14H2,1-4H3;4*1H4/q+1;;;;
InChIKeyJFYVPYWZJOALIR-UHFFFAOYSA-N
XLogP5.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 65277775
1-[4-(1-hydroxyethoxy)phenoxy]propan-2-ol
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CID 134374781
ethane;1-phenoxypropan-2-ol
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ethane;1-phenoxypropan-2-ol;propane
CID 90979198
1-(4-pyridin-4-yloxyphenoxy)propan-2-ol
CID 19982181
1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol)
CID 91213625
acetic acid;1-phenoxypropan-2-ol
CID 68567525
1-[4-[(1S)-1-aminopropyl]phenoxy]propan-2-ol
CID 63367838
1-[4-(1-aminopropyl)phenoxy]propan-2-ol
CID 60880327
1-(3,5-difluorophenoxy)propan-2-ol
CID 62784687
1-fluoro-3-[4-[[4-(2-hydroxypropoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 159194222

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane?
The IUPAC name of bis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane (CID 161004546) is bis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane.
What is the SMILES notation for bis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane?
The canonical SMILES for bis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane is C.C.C.C.CC(O)COc1ccc([N+](C)(C)c2ccc(OCC(C)O)cc2)cc1.
What is the InChIKey of bis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane?
The InChIKey is JFYVPYWZJOALIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO4.4CH4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23;;;;/h5-12,15-16,22-23H,13-14H2,1-4H3;4*1H4/q+1;;;;.
What are the key properties of bis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane?
bis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane has a molecular weight of 410.62 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane is sourced from PubChem (CID 161004546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).