[3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium

C12H27N2O2+ — CID 22964793

IUPAC[3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium
SMILESCCC(C)(C)C(=O)NCC(O)C[N+](C)(C)C
InChIInChI=1S/C12H26N2O2/c1-7-12(2,3)11(16)13-8-10(15)9-14(4,5)6/h10,15H,7-9H2,1-6H3/p+1
InChIKeyGAPNMPZGYQANJU-UHFFFAOYSA-O
MW231.36 g/mol
LogP0.61
Rot. Bonds6

About [3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium

[3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium (PubChem CID 22964793) has the molecular formula C12H27N2O2+ and a molecular weight of 231.36 g/mol. Its IUPAC name is [3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium
PubChem CID22964793
Molecular FormulaC12H27N2O2+
Molecular Weight231.36 g/mol
Exact Mass231.21
IUPAC Name[3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium
SMILESCCC(C)(C)C(=O)NCC(O)C[N+](C)(C)C
InChIInChI=1S/C12H26N2O2/c1-7-12(2,3)11(16)13-8-10(15)9-14(4,5)6/h10,15H,7-9H2,1-6H3/p+1
InChIKeyGAPNMPZGYQANJU-UHFFFAOYSA-O
XLogP0.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 50.61
H-Bond Donors ≤ 52
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 [3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium (CID 22964793) is [3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium is CCC(C)(C)C(=O)NCC(O)C[N+](C)(C)C.
What is the InChIKey of [3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium?
The InChIKey is GAPNMPZGYQANJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H26N2O2/c1-7-12(2,3)11(16)13-8-10(15)9-14(4,5)6/h10,15H,7-9H2,1-6H3/p+1.
What are the key properties of [3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium?
[3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium has a molecular weight of 231.36 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylbutanoylamino)-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 22964793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).