tris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium

C9H19N2O4+ — CID 19591775

IUPACtris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](CO)(CO)CO
InChIInChI=1S/C9H18N2O4/c1-2-9(15)10-4-3-5-11(6-12,7-13)8-14/h2,12-14H,1,3-8H2/p+1
InChIKeyGRUSIVCRSLJYSW-UHFFFAOYSA-O
MW219.26 g/mol
LogP-1.66
Rot. Bonds8

About tris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium

tris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium (PubChem CID 19591775) has the molecular formula C9H19N2O4+ and a molecular weight of 219.26 g/mol. Its IUPAC name is tris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Nametris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium
PubChem CID19591775
Molecular FormulaC9H19N2O4+
Molecular Weight219.26 g/mol
Exact Mass219.13
IUPAC Nametris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](CO)(CO)CO
InChIInChI=1S/C9H18N2O4/c1-2-9(15)10-4-3-5-11(6-12,7-13)8-14/h2,12-14H,1,3-8H2/p+1
InChIKeyGRUSIVCRSLJYSW-UHFFFAOYSA-O
XLogP-1.66
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of tris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium (CID 19591775) is tris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for tris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for tris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NCCC[N+](CO)(CO)CO.
What is the InChIKey of tris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium?
The InChIKey is GRUSIVCRSLJYSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18N2O4/c1-2-9(15)10-4-3-5-11(6-12,7-13)8-14/h2,12-14H,1,3-8H2/p+1.
What are the key properties of tris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium?
tris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium has a molecular weight of 219.26 g/mol, XLogP of -1.66, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(hydroxymethyl)-[3-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 19591775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).