3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium

C12H27N2O+ — CID 20579883

IUPAC3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium
SMILESCCC(C)(C)C(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C12H26N2O/c1-7-12(2,3)11(15)13-9-8-10-14(4,5)6/h7-10H2,1-6H3/p+1
InChIKeyCYXCIWDXLYPLQC-UHFFFAOYSA-O
MW215.36 g/mol
LogP1.64
Rot. Bonds6

About 3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium

3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium (PubChem CID 20579883) has the molecular formula C12H27N2O+ and a molecular weight of 215.36 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium
PubChem CID20579883
Molecular FormulaC12H27N2O+
Molecular Weight215.36 g/mol
Exact Mass215.21
IUPAC Name3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium
SMILESCCC(C)(C)C(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C12H26N2O/c1-7-12(2,3)11(15)13-9-8-10-14(4,5)6/h7-10H2,1-6H3/p+1
InChIKeyCYXCIWDXLYPLQC-UHFFFAOYSA-O
XLogP1.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium?
The IUPAC name of 3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium (CID 20579883) is 3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium.
What is the SMILES notation for 3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium?
The canonical SMILES for 3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium is CCC(C)(C)C(=O)NCCC[N+](C)(C)C.
What is the InChIKey of 3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium?
The InChIKey is CYXCIWDXLYPLQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H26N2O/c1-7-12(2,3)11(15)13-9-8-10-14(4,5)6/h7-10H2,1-6H3/p+1.
What are the key properties of 3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium?
3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium has a molecular weight of 215.36 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium is sourced from PubChem (CID 20579883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).