2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol

C30H65N3O3 — CID 175722962

IUPAC2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol
SMILESCCCCN(CCCC)C(CC(CO)(CO)CO)(N(CCCC)CCCC)N(CCCC)CCCC
InChIInChI=1S/C30H65N3O3/c1-7-13-19-31(20-14-8-2)30(25-29(26-34,27-35)28-36,32(21-15-9-3)22-16-10-4)33(23-17-11-5)24-18-12-6/h34-36H,7-28H2,1-6H3
InChIKeyGVMKEMFOFREVJL-UHFFFAOYSA-N
MW515.87 g/mol
LogP5.70
Rot. Bonds26

About 2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol

2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol (PubChem CID 175722962) has the molecular formula C30H65N3O3 and a molecular weight of 515.87 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol
PubChem CID175722962
Molecular FormulaC30H65N3O3
Molecular Weight515.87 g/mol
Exact Mass515.50
IUPAC Name2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol
SMILESCCCCN(CCCC)C(CC(CO)(CO)CO)(N(CCCC)CCCC)N(CCCC)CCCC
InChIInChI=1S/C30H65N3O3/c1-7-13-19-31(20-14-8-2)30(25-29(26-34,27-35)28-36,32(21-15-9-3)22-16-10-4)33(23-17-11-5)24-18-12-6/h34-36H,7-28H2,1-6H3
InChIKeyGVMKEMFOFREVJL-UHFFFAOYSA-N
XLogP5.70
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.87
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol (CID 175722962) is 2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol is CCCCN(CCCC)C(CC(CO)(CO)CO)(N(CCCC)CCCC)N(CCCC)CCCC.
What is the InChIKey of 2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol?
The InChIKey is GVMKEMFOFREVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H65N3O3/c1-7-13-19-31(20-14-8-2)30(25-29(26-34,27-35)28-36,32(21-15-9-3)22-16-10-4)33(23-17-11-5)24-18-12-6/h34-36H,7-28H2,1-6H3.
What are the key properties of 2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol?
2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol has a molecular weight of 515.87 g/mol, XLogP of 5.70, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[2,2,2-tris(dibutylamino)ethyl]propane-1,3-diol is sourced from PubChem (CID 175722962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).