1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea

C18H28N6O5 — CID 21344125

IUPAC1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea
SMILESO=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCN=C=O
InChIInChI=1S/C18H28N6O5/c25-14-19-9-5-1-2-7-11-22-17(28)24(18(29)23-13-21-16-27)12-8-4-3-6-10-20-15-26/h1-13H2,(H,22,28)(H,23,29)
InChIKeyXPDFTMRRVDUNGJ-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.79
Rot. Bonds16

About 1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea

1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea (PubChem CID 21344125) has the molecular formula C18H28N6O5 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea.

Molecular Properties

Compound Name1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea
PubChem CID21344125
Molecular FormulaC18H28N6O5
Molecular Weight408.46 g/mol
Exact Mass408.21
IUPAC Name1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea
SMILESO=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCN=C=O
InChIInChI=1S/C18H28N6O5/c25-14-19-9-5-1-2-7-11-22-17(28)24(18(29)23-13-21-16-27)12-8-4-3-6-10-20-15-26/h1-13H2,(H,22,28)(H,23,29)
InChIKeyXPDFTMRRVDUNGJ-UHFFFAOYSA-N
XLogP1.79
TPSA149.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea?
The IUPAC name of 1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea (CID 21344125) is 1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea.
What is the SMILES notation for 1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea?
The canonical SMILES for 1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea is O=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCN=C=O.
What is the InChIKey of 1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea?
The InChIKey is XPDFTMRRVDUNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O5/c25-14-19-9-5-1-2-7-11-22-17(28)24(18(29)23-13-21-16-27)12-8-4-3-6-10-20-15-26/h1-13H2,(H,22,28)(H,23,29).
What are the key properties of 1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea?
1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea has a molecular weight of 408.46 g/mol, XLogP of 1.79, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(6-isocyanatohexyl)-1-(isocyanatomethylcarbamoyl)urea is sourced from PubChem (CID 21344125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).