trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium

C20H34N3O4+ — CID 25165689

IUPACtrimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium
SMILESCc1nc(C)c(COC(=O)CC(C[N+](C)(C)C)OC(=O)CC(C)C)nc1C
InChIInChI=1S/C20H34N3O4/c1-13(2)9-20(25)27-17(11-23(6,7)8)10-19(24)26-12-18-16(5)21-14(3)15(4)22-18/h13,17H,9-12H2,1-8H3/q+1
InChIKeyLINIINGSQGYTGG-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.50
Rot. Bonds9

About trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium

trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium (PubChem CID 25165689) has the molecular formula C20H34N3O4+ and a molecular weight of 380.51 g/mol. Its IUPAC name is trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium
PubChem CID25165689
Molecular FormulaC20H34N3O4+
Molecular Weight380.51 g/mol
Exact Mass380.25
IUPAC Nametrimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium
SMILESCc1nc(C)c(COC(=O)CC(C[N+](C)(C)C)OC(=O)CC(C)C)nc1C
InChIInChI=1S/C20H34N3O4/c1-13(2)9-20(25)27-17(11-23(6,7)8)10-19(24)26-12-18-16(5)21-14(3)15(4)22-18/h13,17H,9-12H2,1-8H3/q+1
InChIKeyLINIINGSQGYTGG-UHFFFAOYSA-N
XLogP2.50
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium?
The IUPAC name of trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium (CID 25165689) is trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium.
What is the SMILES notation for trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium?
The canonical SMILES for trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium is Cc1nc(C)c(COC(=O)CC(C[N+](C)(C)C)OC(=O)CC(C)C)nc1C.
What is the InChIKey of trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium?
The InChIKey is LINIINGSQGYTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N3O4/c1-13(2)9-20(25)27-17(11-23(6,7)8)10-19(24)26-12-18-16(5)21-14(3)15(4)22-18/h13,17H,9-12H2,1-8H3/q+1.
What are the key properties of trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium?
trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium has a molecular weight of 380.51 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium is sourced from PubChem (CID 25165689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).