tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide

C20H48N12O16-4 — CID 173049847

IUPACtetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide
SMILESOCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO.[N-]=[N+]=[N-].[N-]=[N+]=[N-].[N-]=[N+]=[N-].[N-]=[N+]=[N-]
InChIInChI=1S/4C5H12O4.4N3/c4*6-1-5(2-7,3-8)4-9;4*1-3-2/h4*6-9H,1-4H2;;;;/q;;;;4*-1
InChIKeyDVYUCMWZJBTEJE-UHFFFAOYSA-N
MW712.67 g/mol
LogP-4.77
Rot. Bonds16

About tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide

tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide (PubChem CID 173049847) has the molecular formula C20H48N12O16-4 and a molecular weight of 712.67 g/mol. Its IUPAC name is tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide.

Molecular Properties

Compound Nametetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide
PubChem CID173049847
Molecular FormulaC20H48N12O16-4
Molecular Weight712.67 g/mol
Exact Mass712.33
IUPAC Nametetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide
SMILESOCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO.[N-]=[N+]=[N-].[N-]=[N+]=[N-].[N-]=[N+]=[N-].[N-]=[N+]=[N-]
InChIInChI=1S/4C5H12O4.4N3/c4*6-1-5(2-7,3-8)4-9;4*1-3-2/h4*6-9H,1-4H2;;;;/q;;;;4*-1
InChIKeyDVYUCMWZJBTEJE-UHFFFAOYSA-N
XLogP-4.77
TPSA558.48 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.67
LogP ≤ 5-4.77
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide?
The IUPAC name of tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide (CID 173049847) is tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide.
What is the SMILES notation for tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide?
The canonical SMILES for tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide is OCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO.[N-]=[N+]=[N-].[N-]=[N+]=[N-].[N-]=[N+]=[N-].[N-]=[N+]=[N-].
What is the InChIKey of tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide?
The InChIKey is DVYUCMWZJBTEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H12O4.4N3/c4*6-1-5(2-7,3-8)4-9;4*1-3-2/h4*6-9H,1-4H2;;;;/q;;;;4*-1.
What are the key properties of tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide?
tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide has a molecular weight of 712.67 g/mol, XLogP of -4.77, 16 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide is sourced from PubChem (CID 173049847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).