4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol

C20H24NO2+ — CID 126720628

IUPAC4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol
SMILESCC1=[N+](CCCOc2ccc(O)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C20H23NO2/c1-15-20(2,3)18-7-4-5-8-19(18)21(15)13-6-14-23-17-11-9-16(22)10-12-17/h4-5,7-12H,6,13-14H2,1-3H3/p+1
InChIKeyWZLRRTYBGLZDJC-UHFFFAOYSA-O
MW310.42 g/mol
LogP4.26
Rot. Bonds5

About 4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol

4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol (PubChem CID 126720628) has the molecular formula C20H24NO2+ and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol.

Molecular Properties

Compound Name4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol
PubChem CID126720628
Molecular FormulaC20H24NO2+
Molecular Weight310.42 g/mol
Exact Mass310.18
IUPAC Name4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol
SMILESCC1=[N+](CCCOc2ccc(O)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C20H23NO2/c1-15-20(2,3)18-7-4-5-8-19(18)21(15)13-6-14-23-17-11-9-16(22)10-12-17/h4-5,7-12H,6,13-14H2,1-3H3/p+1
InChIKeyWZLRRTYBGLZDJC-UHFFFAOYSA-O
XLogP4.26
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol
CID 168782232
1-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
2,3,3-trimethyl-1-octylindol-1-ium iodide
CID 71331419
2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide
CID 159882637
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide
CID 11188805
sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid
CID 158692995
methanol;4-[3-(2,3,3-trimethyl-2H-indol-1-yl)propoxy]phenol
CID 145279726
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963
2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole
CID 59996521

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol?
The IUPAC name of 4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol (CID 126720628) is 4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol.
What is the SMILES notation for 4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol?
The canonical SMILES for 4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol is CC1=[N+](CCCOc2ccc(O)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol?
The InChIKey is WZLRRTYBGLZDJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23NO2/c1-15-20(2,3)18-7-4-5-8-19(18)21(15)13-6-14-23-17-11-9-16(22)10-12-17/h4-5,7-12H,6,13-14H2,1-3H3/p+1.
What are the key properties of 4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol?
4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol has a molecular weight of 310.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol is sourced from PubChem (CID 126720628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).