tert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium

C13H28NO2+ — CID 153373365

IUPACtert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium
SMILESCC(C)(C)C[N+](C)(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-12(2,3)10-14(7,13(4,5)6)9-8-11(15)16/h8-10H2,1-7H3/p+1
InChIKeyYSKBMYAWBVASMS-UHFFFAOYSA-O
MW230.37 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium

tert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium (PubChem CID 153373365) has the molecular formula C13H28NO2+ and a molecular weight of 230.37 g/mol. Its IUPAC name is tert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium.

Molecular Properties

Compound Nametert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium
PubChem CID153373365
Molecular FormulaC13H28NO2+
Molecular Weight230.37 g/mol
Exact Mass230.21
IUPAC Nametert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium
SMILESCC(C)(C)C[N+](C)(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-12(2,3)10-14(7,13(4,5)6)9-8-11(15)16/h8-10H2,1-7H3/p+1
InChIKeyYSKBMYAWBVASMS-UHFFFAOYSA-O
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.75
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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Related Compounds

2-carboxyethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium
CID 134551572
2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium
CID 88681874
2-carboxyethyl-ethyl-methyl-propylazanium
CID 159284407
5-(15N)azanyl-4-oxopentanoic acid
CID 11018904
2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium
CID 122576947
bis(butanedioic acid);hydroxylamine
CID 174855273
bis(11-carboxyundecyl)-dimethylazanium
CID 102174919
8,8-dimethyl-4,7-dioxononanoic acid
CID 121218227
6-carboxyhexyl(trimethyl)azanium
CID 70691026
chloromethane;pentanedioic acid
CID 159659659
8-amino-4,7-dioxooctanoic acid
CID 161356163
alumane;7,7-dimethyloctanoic acid
CID 174339298

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium?
The IUPAC name of tert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium (CID 153373365) is tert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium.
What is the SMILES notation for tert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium?
The canonical SMILES for tert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium is CC(C)(C)C[N+](C)(CCC(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium?
The InChIKey is YSKBMYAWBVASMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H27NO2/c1-12(2,3)10-14(7,13(4,5)6)9-8-11(15)16/h8-10H2,1-7H3/p+1.
What are the key properties of tert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium?
tert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium has a molecular weight of 230.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium is sourced from PubChem (CID 153373365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).