3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium

C9H24N2O4+2 — CID 88868021

IUPAC3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium
SMILESC[N+](CO)(CO)CCC[N+](C)(CO)CO
InChIInChI=1S/C9H24N2O4/c1-10(6-12,7-13)4-3-5-11(2,8-14)9-15/h12-15H,3-9H2,1-2H3/q+2
InChIKeyAPIBXYSJGXHGMS-UHFFFAOYSA-N
MW224.30 g/mol
LogP-1.93
Rot. Bonds8

About 3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium

3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium (PubChem CID 88868021) has the molecular formula C9H24N2O4+2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium.

Molecular Properties

Compound Name3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium
PubChem CID88868021
Molecular FormulaC9H24N2O4+2
Molecular Weight224.30 g/mol
Exact Mass224.17
IUPAC Name3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium
SMILESC[N+](CO)(CO)CCC[N+](C)(CO)CO
InChIInChI=1S/C9H24N2O4/c1-10(6-12,7-13)4-3-5-11(2,8-14)9-15/h12-15H,3-9H2,1-2H3/q+2
InChIKeyAPIBXYSJGXHGMS-UHFFFAOYSA-N
XLogP-1.93
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 5-1.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium?
The IUPAC name of 3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium (CID 88868021) is 3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium.
What is the SMILES notation for 3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium?
The canonical SMILES for 3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium is C[N+](CO)(CO)CCC[N+](C)(CO)CO.
What is the InChIKey of 3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium?
The InChIKey is APIBXYSJGXHGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H24N2O4/c1-10(6-12,7-13)4-3-5-11(2,8-14)9-15/h12-15H,3-9H2,1-2H3/q+2.
What are the key properties of 3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium?
3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium has a molecular weight of 224.30 g/mol, XLogP of -1.93, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(hydroxymethyl)-methylazaniumyl]propyl-bis(hydroxymethyl)-methylazanium is sourced from PubChem (CID 88868021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).