2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium

C21H40NO6S+ — CID 172897779

IUPAC2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
SMILESCCCCOC(=O)C(C)CC(C)(CSCCC(=O)OC)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C21H40NO6S/c1-8-9-12-27-19(24)17(2)15-21(3,16-29-14-10-18(23)26-7)20(25)28-13-11-22(4,5)6/h17H,8-16H2,1-7H3/q+1
InChIKeyOBFPKIYWMMWNQH-UHFFFAOYSA-N
MW434.62 g/mol
LogP2.91
Rot. Bonds15

About 2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium

2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium (PubChem CID 172897779) has the molecular formula C21H40NO6S+ and a molecular weight of 434.62 g/mol. Its IUPAC name is 2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
PubChem CID172897779
Molecular FormulaC21H40NO6S+
Molecular Weight434.62 g/mol
Exact Mass434.26
IUPAC Name2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
SMILESCCCCOC(=O)C(C)CC(C)(CSCCC(=O)OC)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C21H40NO6S/c1-8-9-12-27-19(24)17(2)15-21(3,16-29-14-10-18(23)26-7)20(25)28-13-11-22(4,5)6/h17H,8-16H2,1-7H3/q+1
InChIKeyOBFPKIYWMMWNQH-UHFFFAOYSA-N
XLogP2.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 59107239
3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
CID 59383607
trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium
CID 59149018
bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride
CID 160559917
3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123355432
dodecyl 2-ethyl-2,4-dimethylpentanoate;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate
CID 91479149
CID 173301944
CID 173301944
10-O-butyl 1-O-methyl decanedioate
CID 22057000
butyl 3-decylsulfanylpropanoate
CID 170856947
2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium
CID 72587609
methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate
CID 169211921
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960

Frequently Asked Questions

What is the IUPAC name of 2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium (CID 172897779) is 2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium is CCCCOC(=O)C(C)CC(C)(CSCCC(=O)OC)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium?
The InChIKey is OBFPKIYWMMWNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40NO6S/c1-8-9-12-27-19(24)17(2)15-21(3,16-29-14-10-18(23)26-7)20(25)28-13-11-22(4,5)6/h17H,8-16H2,1-7H3/q+1.
What are the key properties of 2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium?
2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium has a molecular weight of 434.62 g/mol, XLogP of 2.91, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 172897779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).