4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium

C16H30NO5S2+ — CID 87680785

IUPAC4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium
SMILESC[N+](C)(C)CCOCCOCCS.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H21NO2S.C7H8O3S/c1-10(2,3)4-5-11-6-7-12-8-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H2,1-3H3;2-5H,1H3,(H,8,9,10)/p+1
InChIKeyXJVPOJXNRFLCQM-UHFFFAOYSA-O
MW380.55 g/mol
LogP1.90
Rot. Bonds9

About 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium

4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium (PubChem CID 87680785) has the molecular formula C16H30NO5S2+ and a molecular weight of 380.55 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium
PubChem CID87680785
Molecular FormulaC16H30NO5S2+
Molecular Weight380.55 g/mol
Exact Mass380.16
IUPAC Name4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium
SMILESC[N+](C)(C)CCOCCOCCS.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H21NO2S.C7H8O3S/c1-10(2,3)4-5-11-6-7-12-8-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H2,1-3H3;2-5H,1H3,(H,8,9,10)/p+1
InChIKeyXJVPOJXNRFLCQM-UHFFFAOYSA-O
XLogP1.90
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;4-methylbenzenesulfonic acid
CID 175508150
4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium
CID 87681189
bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol
CID 137365057
4-methylbenzenesulfonic acid
CID 157221593
1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid
CID 158908873
bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid
CID 57483597
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 158546099
azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 174462919
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium?
The IUPAC name of 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium (CID 87680785) is 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium.
What is the SMILES notation for 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium?
The canonical SMILES for 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium is C[N+](C)(C)CCOCCOCCS.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium?
The InChIKey is XJVPOJXNRFLCQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H21NO2S.C7H8O3S/c1-10(2,3)4-5-11-6-7-12-8-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H2,1-3H3;2-5H,1H3,(H,8,9,10)/p+1.
What are the key properties of 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium?
4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium has a molecular weight of 380.55 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium is sourced from PubChem (CID 87680785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).