2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium

C9H18NO3+ — CID 19936225

IUPAC2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium
SMILESCC(=O)C[N+](C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(11)6-10(4,5)9(2,3)8(12)13/h6H2,1-5H3/p+1
InChIKeyXVINZUHZWHXNQE-UHFFFAOYSA-O
MW188.25 g/mol
LogP0.51
Rot. Bonds4

About 2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium

2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium (PubChem CID 19936225) has the molecular formula C9H18NO3+ and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium.

Molecular Properties

Compound Name2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium
PubChem CID19936225
Molecular FormulaC9H18NO3+
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Name2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium
SMILESCC(=O)C[N+](C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(11)6-10(4,5)9(2,3)8(12)13/h6H2,1-5H3/p+1
InChIKeyXVINZUHZWHXNQE-UHFFFAOYSA-O
XLogP0.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium?
The IUPAC name of 2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium (CID 19936225) is 2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium.
What is the SMILES notation for 2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium?
The canonical SMILES for 2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium is CC(=O)C[N+](C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium?
The InChIKey is XVINZUHZWHXNQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO3/c1-7(11)6-10(4,5)9(2,3)8(12)13/h6H2,1-5H3/p+1.
What are the key properties of 2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium?
2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium has a molecular weight of 188.25 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxypropan-2-yl-dimethyl-(2-oxopropyl)azanium is sourced from PubChem (CID 19936225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).