Nitricholine

HCID 68339

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Basic information

CAS: 44929-09-1
Standard SMILES: C[N+](C)(C)CCO[N+](=O)[O-]
InChIKey: BZKRACMUAUSOKR-UHFFFAOYSA-N
Molecular formula: C5H13N2O3+
Average molar mass: 149.17 g/mol
Monoisotopic mass: 149.09261728

Names & identifiers

Preferred name: Nitricholine
IUPAC: trimethyl(2-nitrooxyethyl)azanium

Names & synonyms

NitricholineUNII-6E5IDU830P6E5IDU830P44929-09-1N,N,N-Trimethyl-N-(2-nitratoethyl)ammoniumDTXSID20196338RefChem:166064DTXCID30118829SCHEMBL395123CHEMBL2110943N,N,N-Trimethyl-2-(nitrooxy)ethan-1-aminiumQ27264649

Database identifiers

CAS: 44929-09-1
PubChem CID: 68339
DTXSID: DTXSID20196338
ChEMBL: CHEMBL2110943
UNII: 6E5IDU830P

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 1
Complexity: 113

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