[4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium

C26H48O2S2+2 — CID 88515792

IUPAC[4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium
SMILESCCCCCCCOc1cc(C[S+](C)C)c(OCCCCCCC)cc1C[S+](C)C
InChIInChI=1S/C26H48O2S2/c1-7-9-11-13-15-17-27-25-19-24(22-30(5)6)26(20-23(25)21-29(3)4)28-18-16-14-12-10-8-2/h19-20H,7-18,21-22H2,1-6H3/q+2
InChIKeyNEZWJDYIWXTHIW-UHFFFAOYSA-N
MW456.80 g/mol
LogP7.14
Rot. Bonds18

About [4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium

[4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium (PubChem CID 88515792) has the molecular formula C26H48O2S2+2 and a molecular weight of 456.80 g/mol. Its IUPAC name is [4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium.

Molecular Properties

Compound Name[4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium
PubChem CID88515792
Molecular FormulaC26H48O2S2+2
Molecular Weight456.80 g/mol
Exact Mass456.31
IUPAC Name[4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium
SMILESCCCCCCCOc1cc(C[S+](C)C)c(OCCCCCCC)cc1C[S+](C)C
InChIInChI=1S/C26H48O2S2/c1-7-9-11-13-15-17-27-25-19-24(22-30(5)6)26(20-23(25)21-29(3)4)28-18-16-14-12-10-8-2/h19-20H,7-18,21-22H2,1-6H3/q+2
InChIKeyNEZWJDYIWXTHIW-UHFFFAOYSA-N
XLogP7.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,4-bis(chloromethyl)-2,5-dipentoxybenzene
CID 71342783
1,2-bis(chloromethyl)-4,5-dioctoxybenzene
CID 139761510
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
1,2-bis(bromomethyl)-4,5-dipentoxybenzene
CID 141467744
[4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate
CID 142660411
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
3,4-didecoxyfuran
CID 172804324
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium?
The IUPAC name of [4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium (CID 88515792) is [4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium.
What is the SMILES notation for [4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium?
The canonical SMILES for [4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium is CCCCCCCOc1cc(C[S+](C)C)c(OCCCCCCC)cc1C[S+](C)C.
What is the InChIKey of [4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium?
The InChIKey is NEZWJDYIWXTHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O2S2/c1-7-9-11-13-15-17-27-25-19-24(22-30(5)6)26(20-23(25)21-29(3)4)28-18-16-14-12-10-8-2/h19-20H,7-18,21-22H2,1-6H3/q+2.
What are the key properties of [4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium?
[4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium has a molecular weight of 456.80 g/mol, XLogP of 7.14, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium is sourced from PubChem (CID 88515792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).