(2-carboxy-3-methylpentan-2-yl)-trimethylazanium

C10H22NO2+ — CID 91097439

IUPAC(2-carboxy-3-methylpentan-2-yl)-trimethylazanium
SMILESCCC(C)C(C)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C10H21NO2/c1-7-8(2)10(3,9(12)13)11(4,5)6/h8H,7H2,1-6H3/p+1
InChIKeyMQUDTTLNHVDEJE-UHFFFAOYSA-O
MW188.29 g/mol
LogP1.58
Rot. Bonds4

About (2-carboxy-3-methylpentan-2-yl)-trimethylazanium

(2-carboxy-3-methylpentan-2-yl)-trimethylazanium (PubChem CID 91097439) has the molecular formula C10H22NO2+ and a molecular weight of 188.29 g/mol. Its IUPAC name is (2-carboxy-3-methylpentan-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(2-carboxy-3-methylpentan-2-yl)-trimethylazanium
PubChem CID91097439
Molecular FormulaC10H22NO2+
Molecular Weight188.29 g/mol
Exact Mass188.16
IUPAC Name(2-carboxy-3-methylpentan-2-yl)-trimethylazanium
SMILESCCC(C)C(C)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C10H21NO2/c1-7-8(2)10(3,9(12)13)11(4,5)6/h8H,7H2,1-6H3/p+1
InChIKeyMQUDTTLNHVDEJE-UHFFFAOYSA-O
XLogP1.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
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-carboxy-3-methylpentan-2-yl)-trimethylazanium?
The IUPAC name of (2-carboxy-3-methylpentan-2-yl)-trimethylazanium (CID 91097439) is (2-carboxy-3-methylpentan-2-yl)-trimethylazanium.
What is the SMILES notation for (2-carboxy-3-methylpentan-2-yl)-trimethylazanium?
The canonical SMILES for (2-carboxy-3-methylpentan-2-yl)-trimethylazanium is CCC(C)C(C)(C(=O)O)[N+](C)(C)C.
What is the InChIKey of (2-carboxy-3-methylpentan-2-yl)-trimethylazanium?
The InChIKey is MQUDTTLNHVDEJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H21NO2/c1-7-8(2)10(3,9(12)13)11(4,5)6/h8H,7H2,1-6H3/p+1.
What are the key properties of (2-carboxy-3-methylpentan-2-yl)-trimethylazanium?
(2-carboxy-3-methylpentan-2-yl)-trimethylazanium has a molecular weight of 188.29 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-3-methylpentan-2-yl)-trimethylazanium is sourced from PubChem (CID 91097439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).