4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium

C20H33O6S+ — CID 140722673

IUPAC4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium
SMILESCCOCCOCCOCCOCCOc1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C20H33O6S/c1-2-21-7-8-22-9-10-23-11-12-24-13-14-26-19-3-5-20(6-4-19)27-17-15-25-16-18-27/h3-6H,2,7-18H2,1H3/q+1
InChIKeyGFVCVQYBKNGHGW-UHFFFAOYSA-N
MW401.55 g/mol
LogP2.16
Rot. Bonds15

About 4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium

4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium (PubChem CID 140722673) has the molecular formula C20H33O6S+ and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium.

Molecular Properties

Compound Name4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium
PubChem CID140722673
Molecular FormulaC20H33O6S+
Molecular Weight401.55 g/mol
Exact Mass401.20
IUPAC Name4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium
SMILESCCOCCOCCOCCOCCOc1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C20H33O6S/c1-2-21-7-8-22-9-10-23-11-12-24-13-14-26-19-3-5-20(6-4-19)27-17-15-25-16-18-27/h3-6H,2,7-18H2,1H3/q+1
InChIKeyGFVCVQYBKNGHGW-UHFFFAOYSA-N
XLogP2.16
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium
CID 160927234
4-[2-[2-(4-ethoxyphenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2298140
1-(2-ethoxyethyl)-4-[2-[2-[4-(2-ethoxyethyl)phenoxy]ethoxy]ethoxy]benzene
CID 70366041
1-[4-(2-methoxyethoxy)phenyl]thian-1-ium
CID 140802462
4-(2-ethoxyethoxy)aniline
CID 16641299
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium
CID 140816185
(2S)-2-[[4-(2-ethoxyethoxy)phenoxy]methyl]oxirane
CID 11075490
1-(2-ethoxyethoxy)-4-[(E)-2-[4-(2-ethoxyethoxy)phenyl]ethenyl]benzene
CID 134394196
[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]boronic acid
CID 54971073
1-(2-ethoxyethoxy)-4-methylsulfanylbenzene
CID 57317041
1,3-bis[2-(2-ethoxyethoxy)ethoxy]benzene
CID 118036057
4-(2-ethoxyethoxy)-N-ethylaniline
CID 54801151

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium?
The IUPAC name of 4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium (CID 140722673) is 4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium.
What is the SMILES notation for 4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium?
The canonical SMILES for 4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium is CCOCCOCCOCCOCCOc1ccc([S+]2CCOCC2)cc1.
What is the InChIKey of 4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium?
The InChIKey is GFVCVQYBKNGHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33O6S/c1-2-21-7-8-22-9-10-23-11-12-24-13-14-26-19-3-5-20(6-4-19)27-17-15-25-16-18-27/h3-6H,2,7-18H2,1H3/q+1.
What are the key properties of 4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium?
4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium has a molecular weight of 401.55 g/mol, XLogP of 2.16, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium is sourced from PubChem (CID 140722673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).