2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium

C15H30NO+ — CID 123396444

IUPAC2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium
SMILESCCC1(CC[N+](C)(C)C(=O)CC(C)C)CC1C
InChIInChI=1S/C15H30NO/c1-7-15(11-13(15)4)8-9-16(5,6)14(17)10-12(2)3/h12-13H,7-11H2,1-6H3/q+1
InChIKeyMOWGQKIEMUMXIJ-UHFFFAOYSA-N
MW240.41 g/mol
LogP3.46
Rot. Bonds6

About 2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium

2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium (PubChem CID 123396444) has the molecular formula C15H30NO+ and a molecular weight of 240.41 g/mol. Its IUPAC name is 2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium.

Molecular Properties

Compound Name2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium
PubChem CID123396444
Molecular FormulaC15H30NO+
Molecular Weight240.41 g/mol
Exact Mass240.23
IUPAC Name2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium
SMILESCCC1(CC[N+](C)(C)C(=O)CC(C)C)CC1C
InChIInChI=1S/C15H30NO/c1-7-15(11-13(15)4)8-9-16(5,6)14(17)10-12(2)3/h12-13H,7-11H2,1-6H3/q+1
InChIKeyMOWGQKIEMUMXIJ-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium?
The IUPAC name of 2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium (CID 123396444) is 2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium.
What is the SMILES notation for 2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium?
The canonical SMILES for 2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium is CCC1(CC[N+](C)(C)C(=O)CC(C)C)CC1C.
What is the InChIKey of 2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium?
The InChIKey is MOWGQKIEMUMXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30NO/c1-7-15(11-13(15)4)8-9-16(5,6)14(17)10-12(2)3/h12-13H,7-11H2,1-6H3/q+1.
What are the key properties of 2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium?
2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium has a molecular weight of 240.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-2-methylcyclopropyl)ethyl-dimethyl-(3-methylbutanoyl)azanium is sourced from PubChem (CID 123396444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).