1,3-bis(4-tripropoxysilylbutyl)urea

C27H60N2O7Si2 — CID 170548769

IUPAC1,3-bis(4-tripropoxysilylbutyl)urea
SMILESCCCO[Si](CCCCNC(=O)NCCCC[Si](OCCC)(OCCC)OCCC)(OCCC)OCCC
InChIInChI=1S/C27H60N2O7Si2/c1-7-19-31-37(32-20-8-2,33-21-9-3)25-15-13-17-28-27(30)29-18-14-16-26-38(34-22-10-4,35-23-11-5)36-24-12-6/h7-26H2,1-6H3,(H2,28,29,30)
InChIKeyLGWQNYJEMQQJPM-UHFFFAOYSA-N
MW580.96 g/mol
LogP6.28
Rot. Bonds28

About 1,3-bis(4-tripropoxysilylbutyl)urea

1,3-bis(4-tripropoxysilylbutyl)urea (PubChem CID 170548769) has the molecular formula C27H60N2O7Si2 and a molecular weight of 580.96 g/mol. Its IUPAC name is 1,3-bis(4-tripropoxysilylbutyl)urea.

Molecular Properties

Compound Name1,3-bis(4-tripropoxysilylbutyl)urea
PubChem CID170548769
Molecular FormulaC27H60N2O7Si2
Molecular Weight580.96 g/mol
Exact Mass580.39
IUPAC Name1,3-bis(4-tripropoxysilylbutyl)urea
SMILESCCCO[Si](CCCCNC(=O)NCCCC[Si](OCCC)(OCCC)OCCC)(OCCC)OCCC
InChIInChI=1S/C27H60N2O7Si2/c1-7-19-31-37(32-20-8-2,33-21-9-3)25-15-13-17-28-27(30)29-18-14-16-26-38(34-22-10-4,35-23-11-5)36-24-12-6/h7-26H2,1-6H3,(H2,28,29,30)
InChIKeyLGWQNYJEMQQJPM-UHFFFAOYSA-N
XLogP6.28
TPSA96.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.96
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796
1-octyl-3-(3-triethoxysilylpropyl)urea
CID 102048521
2-methyl-N-(3-tripropoxysilylpropyl)butanamide
CID 58520012
1-butyl-3-(8-oxo-12-triethoxysilyldodecyl)urea
CID 58571374
4-tripropoxysilylbutan-1-ol
CID 18780457
hexadecyl(tripropoxy)silane
CID 22228651
icosyl(tripropoxy)silane
CID 141079291
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1,3-bis[4-tri(propan-2-yloxy)silylbutyl]urea
CID 170548768
4-tripropoxysilylbutan-1-amine
CID 15986561
3-tripropoxysilylpropan-1-ol
CID 19080799
1-(2-phenylethyl)-3-(4-triethoxysilylbutyl)urea
CID 175303138

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-tripropoxysilylbutyl)urea?
The IUPAC name of 1,3-bis(4-tripropoxysilylbutyl)urea (CID 170548769) is 1,3-bis(4-tripropoxysilylbutyl)urea.
What is the SMILES notation for 1,3-bis(4-tripropoxysilylbutyl)urea?
The canonical SMILES for 1,3-bis(4-tripropoxysilylbutyl)urea is CCCO[Si](CCCCNC(=O)NCCCC[Si](OCCC)(OCCC)OCCC)(OCCC)OCCC.
What is the InChIKey of 1,3-bis(4-tripropoxysilylbutyl)urea?
The InChIKey is LGWQNYJEMQQJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H60N2O7Si2/c1-7-19-31-37(32-20-8-2,33-21-9-3)25-15-13-17-28-27(30)29-18-14-16-26-38(34-22-10-4,35-23-11-5)36-24-12-6/h7-26H2,1-6H3,(H2,28,29,30).
What are the key properties of 1,3-bis(4-tripropoxysilylbutyl)urea?
1,3-bis(4-tripropoxysilylbutyl)urea has a molecular weight of 580.96 g/mol, XLogP of 6.28, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-tripropoxysilylbutyl)urea is sourced from PubChem (CID 170548769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).