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'}

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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).