1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane

C25H40N4O12 — CID 164715199

IUPAC1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane
SMILESO=C=NCCOCCOCC(COCCOCCN=C=O)(COCCOCCN=C=O)COCCOCCN=C=O
InChIInChI=1S/C25H40N4O12/c30-21-26-1-5-34-9-13-38-17-25(18-39-14-10-35-6-2-27-22-31,19-40-15-11-36-7-3-28-23-32)20-41-16-12-37-8-4-29-24-33/h1-20H2
InChIKeyCIOOCSQMCRSGBR-UHFFFAOYSA-N
MW588.61 g/mol
LogP-0.55
Rot. Bonds32

About 1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane

1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane (PubChem CID 164715199) has the molecular formula C25H40N4O12 and a molecular weight of 588.61 g/mol. Its IUPAC name is 1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane.

Molecular Properties

Compound Name1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane
PubChem CID164715199
Molecular FormulaC25H40N4O12
Molecular Weight588.61 g/mol
Exact Mass588.26
IUPAC Name1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane
SMILESO=C=NCCOCCOCC(COCCOCCN=C=O)(COCCOCCN=C=O)COCCOCCN=C=O
InChIInChI=1S/C25H40N4O12/c30-21-26-1-5-34-9-13-38-17-25(18-39-14-10-35-6-2-27-22-31,19-40-15-11-36-7-3-28-23-32)20-41-16-12-37-8-4-29-24-33/h1-20H2
InChIKeyCIOOCSQMCRSGBR-UHFFFAOYSA-N
XLogP-0.55
TPSA191.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane?
The IUPAC name of 1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane (CID 164715199) is 1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane.
What is the SMILES notation for 1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane?
The canonical SMILES for 1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane is O=C=NCCOCCOCC(COCCOCCN=C=O)(COCCOCCN=C=O)COCCOCCN=C=O.
What is the InChIKey of 1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane?
The InChIKey is CIOOCSQMCRSGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O12/c30-21-26-1-5-34-9-13-38-17-25(18-39-14-10-35-6-2-27-22-31,19-40-15-11-36-7-3-28-23-32)20-41-16-12-37-8-4-29-24-33/h1-20H2.
What are the key properties of 1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane?
1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane has a molecular weight of 588.61 g/mol, XLogP of -0.55, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane is sourced from PubChem (CID 164715199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).