ethoxycarbonyl-tris(hydroxymethyl)azanium

C6H14NO5+ — CID 87356902

IUPACethoxycarbonyl-tris(hydroxymethyl)azanium
SMILESCCOC(=O)[N+](CO)(CO)CO
InChIInChI=1S/C6H14NO5/c1-2-12-6(11)7(3-8,4-9)5-10/h8-10H,2-5H2,1H3/q+1
InChIKeyXRWCNNBBXGCKCV-UHFFFAOYSA-N
MW180.18 g/mol
LogP-1.19
Rot. Bonds4

About ethoxycarbonyl-tris(hydroxymethyl)azanium

ethoxycarbonyl-tris(hydroxymethyl)azanium (PubChem CID 87356902) has the molecular formula C6H14NO5+ and a molecular weight of 180.18 g/mol. Its IUPAC name is ethoxycarbonyl-tris(hydroxymethyl)azanium.

Molecular Properties

Compound Nameethoxycarbonyl-tris(hydroxymethyl)azanium
PubChem CID87356902
Molecular FormulaC6H14NO5+
Molecular Weight180.18 g/mol
Exact Mass180.09
IUPAC Nameethoxycarbonyl-tris(hydroxymethyl)azanium
SMILESCCOC(=O)[N+](CO)(CO)CO
InChIInChI=1S/C6H14NO5/c1-2-12-6(11)7(3-8,4-9)5-10/h8-10H,2-5H2,1H3/q+1
InChIKeyXRWCNNBBXGCKCV-UHFFFAOYSA-N
XLogP-1.19
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl-tris(hydroxymethyl)azanium?
The IUPAC name of ethoxycarbonyl-tris(hydroxymethyl)azanium (CID 87356902) is ethoxycarbonyl-tris(hydroxymethyl)azanium.
What is the SMILES notation for ethoxycarbonyl-tris(hydroxymethyl)azanium?
The canonical SMILES for ethoxycarbonyl-tris(hydroxymethyl)azanium is CCOC(=O)[N+](CO)(CO)CO.
What is the InChIKey of ethoxycarbonyl-tris(hydroxymethyl)azanium?
The InChIKey is XRWCNNBBXGCKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO5/c1-2-12-6(11)7(3-8,4-9)5-10/h8-10H,2-5H2,1H3/q+1.
What are the key properties of ethoxycarbonyl-tris(hydroxymethyl)azanium?
ethoxycarbonyl-tris(hydroxymethyl)azanium has a molecular weight of 180.18 g/mol, XLogP of -1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl-tris(hydroxymethyl)azanium is sourced from PubChem (CID 87356902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).