(Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium

C16H27N4O3+ — CID 136953070

IUPAC(Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium
SMILESCCN(C)C(=O)OCc1nc(C)c(/C=[N+](\O)C(C)(C)C)nc1C
InChIInChI=1S/C16H27N4O3/c1-8-19(7)15(21)23-10-14-12(3)17-13(11(2)18-14)9-20(22)16(4,5)6/h9,22H,8,10H2,1-7H3/q+1
InChIKeySZUBXBGXUTUXAW-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.30
Rot. Bonds4

About (Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium

(Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium (PubChem CID 136953070) has the molecular formula C16H27N4O3+ and a molecular weight of 323.42 g/mol. Its IUPAC name is (Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium.

Molecular Properties

Compound Name(Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium
PubChem CID136953070
Molecular FormulaC16H27N4O3+
Molecular Weight323.42 g/mol
Exact Mass323.21
IUPAC Name(Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium
SMILESCCN(C)C(=O)OCc1nc(C)c(/C=[N+](\O)C(C)(C)C)nc1C
InChIInChI=1S/C16H27N4O3/c1-8-19(7)15(21)23-10-14-12(3)17-13(11(2)18-14)9-20(22)16(4,5)6/h9,22H,8,10H2,1-7H3/q+1
InChIKeySZUBXBGXUTUXAW-UHFFFAOYSA-N
XLogP2.30
TPSA78.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium?
The IUPAC name of (Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium (CID 136953070) is (Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium.
What is the SMILES notation for (Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium?
The canonical SMILES for (Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium is CCN(C)C(=O)OCc1nc(C)c(/C=[N+](\O)C(C)(C)C)nc1C.
What is the InChIKey of (Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium?
The InChIKey is SZUBXBGXUTUXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N4O3/c1-8-19(7)15(21)23-10-14-12(3)17-13(11(2)18-14)9-20(22)16(4,5)6/h9,22H,8,10H2,1-7H3/q+1.
What are the key properties of (Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium?
(Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium has a molecular weight of 323.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-tert-butyl-[[5-[[ethyl(methyl)carbamoyl]oxymethyl]-3,6-dimethylpyrazin-2-yl]methylidene]-hydroxyazanium is sourced from PubChem (CID 136953070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).