(1-cyano-2-hydroxypropyl)-trimethylazanium

C7H15N2O+ — CID 56983031

IUPAC(1-cyano-2-hydroxypropyl)-trimethylazanium
SMILESCC(O)C(C#N)[N+](C)(C)C
InChIInChI=1S/C7H15N2O/c1-6(10)7(5-8)9(2,3)4/h6-7,10H,1-4H3/q+1
InChIKeyPLIMSGXJMLKRCD-UHFFFAOYSA-N
MW143.21 g/mol
LogP-0.03
Rot. Bonds2

About (1-cyano-2-hydroxypropyl)-trimethylazanium

(1-cyano-2-hydroxypropyl)-trimethylazanium (PubChem CID 56983031) has the molecular formula C7H15N2O+ and a molecular weight of 143.21 g/mol. Its IUPAC name is (1-cyano-2-hydroxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(1-cyano-2-hydroxypropyl)-trimethylazanium
PubChem CID56983031
Molecular FormulaC7H15N2O+
Molecular Weight143.21 g/mol
Exact Mass143.12
IUPAC Name(1-cyano-2-hydroxypropyl)-trimethylazanium
SMILESCC(O)C(C#N)[N+](C)(C)C
InChIInChI=1S/C7H15N2O/c1-6(10)7(5-8)9(2,3)4/h6-7,10H,1-4H3/q+1
InChIKeyPLIMSGXJMLKRCD-UHFFFAOYSA-N
XLogP-0.03
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 5-0.03
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 (1-cyano-2-hydroxypropyl)-trimethylazanium?
The IUPAC name of (1-cyano-2-hydroxypropyl)-trimethylazanium (CID 56983031) is (1-cyano-2-hydroxypropyl)-trimethylazanium.
What is the SMILES notation for (1-cyano-2-hydroxypropyl)-trimethylazanium?
The canonical SMILES for (1-cyano-2-hydroxypropyl)-trimethylazanium is CC(O)C(C#N)[N+](C)(C)C.
What is the InChIKey of (1-cyano-2-hydroxypropyl)-trimethylazanium?
The InChIKey is PLIMSGXJMLKRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N2O/c1-6(10)7(5-8)9(2,3)4/h6-7,10H,1-4H3/q+1.
What are the key properties of (1-cyano-2-hydroxypropyl)-trimethylazanium?
(1-cyano-2-hydroxypropyl)-trimethylazanium has a molecular weight of 143.21 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2-hydroxypropyl)-trimethylazanium is sourced from PubChem (CID 56983031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).