2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate

C19H36N2O5 — CID 22886695

IUPAC2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate
SMILESCCC(CC(C)(CC(C)C(=O)OC)C(=O)NCCC[N+](C)(C)C)C(=O)[O-]
InChIInChI=1S/C19H36N2O5/c1-8-15(16(22)23)13-19(3,12-14(2)17(24)26-7)18(25)20-10-9-11-21(4,5)6/h14-15H,8-13H2,1-7H3,(H-,20,22,23,25)
InChIKeyRVGZXYXPBXZPKF-UHFFFAOYSA-N
MW372.51 g/mol
LogP0.57
Rot. Bonds12

About 2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate

2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate (PubChem CID 22886695) has the molecular formula C19H36N2O5 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate.

Molecular Properties

Compound Name2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate
PubChem CID22886695
Molecular FormulaC19H36N2O5
Molecular Weight372.51 g/mol
Exact Mass372.26
IUPAC Name2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate
SMILESCCC(CC(C)(CC(C)C(=O)OC)C(=O)NCCC[N+](C)(C)C)C(=O)[O-]
InChIInChI=1S/C19H36N2O5/c1-8-15(16(22)23)13-19(3,12-14(2)17(24)26-7)18(25)20-10-9-11-21(4,5)6/h14-15H,8-13H2,1-7H3,(H-,20,22,23,25)
InChIKeyRVGZXYXPBXZPKF-UHFFFAOYSA-N
XLogP0.57
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 50.57
H-Bond Donors ≤ 51
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 2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate?
The IUPAC name of 2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate (CID 22886695) is 2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate.
What is the SMILES notation for 2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate?
The canonical SMILES for 2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate is CCC(CC(C)(CC(C)C(=O)OC)C(=O)NCCC[N+](C)(C)C)C(=O)[O-].
What is the InChIKey of 2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate?
The InChIKey is RVGZXYXPBXZPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O5/c1-8-15(16(22)23)13-19(3,12-14(2)17(24)26-7)18(25)20-10-9-11-21(4,5)6/h14-15H,8-13H2,1-7H3,(H-,20,22,23,25).
What are the key properties of 2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate?
2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate has a molecular weight of 372.51 g/mol, XLogP of 0.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate is sourced from PubChem (CID 22886695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).