3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium

C21H42NO4S+ — CID 58798266

IUPAC3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium
SMILESCCCCC(CC)COC(=O)CC(SCCC[N+](C)(C)C)C(=O)OCCC
InChIInChI=1S/C21H42NO4S/c1-7-10-12-18(9-3)17-26-20(23)16-19(21(24)25-14-8-2)27-15-11-13-22(4,5)6/h18-19H,7-17H2,1-6H3/q+1
InChIKeyJDQGRVAHYUQGQK-UHFFFAOYSA-N
MW404.64 g/mol
LogP4.29
Rot. Bonds16

About 3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium

3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium (PubChem CID 58798266) has the molecular formula C21H42NO4S+ and a molecular weight of 404.64 g/mol. Its IUPAC name is 3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium
PubChem CID58798266
Molecular FormulaC21H42NO4S+
Molecular Weight404.64 g/mol
Exact Mass404.28
IUPAC Name3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium
SMILESCCCCC(CC)COC(=O)CC(SCCC[N+](C)(C)C)C(=O)OCCC
InChIInChI=1S/C21H42NO4S/c1-7-10-12-18(9-3)17-26-20(23)16-19(21(24)25-14-8-2)27-15-11-13-22(4,5)6/h18-19H,7-17H2,1-6H3/q+1
InChIKeyJDQGRVAHYUQGQK-UHFFFAOYSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 54.29
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium?
The IUPAC name of 3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium (CID 58798266) is 3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium.
What is the SMILES notation for 3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium?
The canonical SMILES for 3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium is CCCCC(CC)COC(=O)CC(SCCC[N+](C)(C)C)C(=O)OCCC.
What is the InChIKey of 3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium?
The InChIKey is JDQGRVAHYUQGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42NO4S/c1-7-10-12-18(9-3)17-26-20(23)16-19(21(24)25-14-8-2)27-15-11-13-22(4,5)6/h18-19H,7-17H2,1-6H3/q+1.
What are the key properties of 3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium?
3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium has a molecular weight of 404.64 g/mol, XLogP of 4.29, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium is sourced from PubChem (CID 58798266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).