4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol

C23H29NO5S — CID 168782232

IUPAC4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol
SMILESCC1=[N+](CCCOc2ccc(O)cc2)c2ccccc2C1(C)CCCCSOO[O-]
InChIInChI=1S/C23H29NO5S/c1-18-23(2,14-5-6-17-30-29-28-26)21-8-3-4-9-22(21)24(18)15-7-16-27-20-12-10-19(25)11-13-20/h3-4,8-13H,5-7,14-17H2,1-2H3,(H-,25,26)
InChIKeyGVWWLZKQSOCFOM-UHFFFAOYSA-N
MW431.55 g/mol
LogP4.28
Rot. Bonds12

About 4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol

4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol (PubChem CID 168782232) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is 4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol.

Molecular Properties

Compound Name4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol
PubChem CID168782232
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol
SMILESCC1=[N+](CCCOc2ccc(O)cc2)c2ccccc2C1(C)CCCCSOO[O-]
InChIInChI=1S/C23H29NO5S/c1-18-23(2,14-5-6-17-30-29-28-26)21-8-3-4-9-22(21)24(18)15-7-16-27-20-12-10-19(25)11-13-20/h3-4,8-13H,5-7,14-17H2,1-2H3,(H-,25,26)
InChIKeyGVWWLZKQSOCFOM-UHFFFAOYSA-N
XLogP4.28
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol?
The IUPAC name of 4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol (CID 168782232) is 4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol.
What is the SMILES notation for 4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol?
The canonical SMILES for 4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol is CC1=[N+](CCCOc2ccc(O)cc2)c2ccccc2C1(C)CCCCSOO[O-].
What is the InChIKey of 4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol?
The InChIKey is GVWWLZKQSOCFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-18-23(2,14-5-6-17-30-29-28-26)21-8-3-4-9-22(21)24(18)15-7-16-27-20-12-10-19(25)11-13-20/h3-4,8-13H,5-7,14-17H2,1-2H3,(H-,25,26).
What are the key properties of 4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol?
4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol has a molecular weight of 431.55 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,3-dimethyl-3-(4-oxidoperoxysulfanylbutyl)indol-1-ium-1-yl]propoxy]phenol is sourced from PubChem (CID 168782232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).