2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol

C11H25NO6 — CID 126494722

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCN(C(CO)(CO)CO)C(CO)(CO)CO
InChIInChI=1S/C11H25NO6/c1-2-3-12(10(4-13,5-14)6-15)11(7-16,8-17)9-18/h13-18H,2-9H2,1H3
InChIKeyUNJFRFAIWVMXEI-UHFFFAOYSA-N
MW267.32 g/mol
LogP-2.87
Rot. Bonds10

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 126494722) has the molecular formula C11H25NO6 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID126494722
Molecular FormulaC11H25NO6
Molecular Weight267.32 g/mol
Exact Mass267.17
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCN(C(CO)(CO)CO)C(CO)(CO)CO
InChIInChI=1S/C11H25NO6/c1-2-3-12(10(4-13,5-14)6-15)11(7-16,8-17)9-18/h13-18H,2-9H2,1H3
InChIKeyUNJFRFAIWVMXEI-UHFFFAOYSA-N
XLogP-2.87
TPSA124.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.32
LogP ≤ 5-2.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 126494722) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol is CCCN(C(CO)(CO)CO)C(CO)(CO)CO.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is UNJFRFAIWVMXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO6/c1-2-3-12(10(4-13,5-14)6-15)11(7-16,8-17)9-18/h13-18H,2-9H2,1H3.
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 267.32 g/mol, XLogP of -2.87, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 126494722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).