4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium

C25H37NO8S — CID 11756111

IUPAC4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium
SMILESCC[N+](CC)(CC)CCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H30NO5.C7H8O3S/c1-7-19(8-2,9-3)10-11-24-18(20)14-12-15(21-4)17(23-6)16(13-14)22-5;1-6-2-4-7(5-3-6)11(8,9)10/h12-13H,7-11H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLZMHPQDAYHVLMG-UHFFFAOYSA-M
MW511.64 g/mol
LogP3.64
Rot. Bonds11

About 4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium

4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium (PubChem CID 11756111) has the molecular formula C25H37NO8S and a molecular weight of 511.64 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium
PubChem CID11756111
Molecular FormulaC25H37NO8S
Molecular Weight511.64 g/mol
Exact Mass511.22
IUPAC Name4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium
SMILESCC[N+](CC)(CC)CCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H30NO5.C7H8O3S/c1-7-19(8-2,9-3)10-11-24-18(20)14-12-15(21-4)17(23-6)16(13-14)22-5;1-6-2-4-7(5-3-6)11(8,9)10/h12-13H,7-11H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLZMHPQDAYHVLMG-UHFFFAOYSA-M
XLogP3.64
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium?
The IUPAC name of 4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium (CID 11756111) is 4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium?
The canonical SMILES for 4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium is CC[N+](CC)(CC)CCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium?
The InChIKey is LZMHPQDAYHVLMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30NO5.C7H8O3S/c1-7-19(8-2,9-3)10-11-24-18(20)14-12-15(21-4)17(23-6)16(13-14)22-5;1-6-2-4-7(5-3-6)11(8,9)10/h12-13H,7-11H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium?
4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium has a molecular weight of 511.64 g/mol, XLogP of 3.64, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;triethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium is sourced from PubChem (CID 11756111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).