6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine

C36H76N6O7Si2 — CID 58841556

IUPAC6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCOCCCNc1nc(NCCC[Si](OCC)(OCC)OCC)nc(NCCC[Si](OCC)(OCC)OCC)n1
InChIInChI=1S/C36H76N6O7Si2/c1-8-15-16-17-18-19-20-21-22-23-30-43-31-24-27-37-34-40-35(38-28-25-32-50(44-9-2,45-10-3)46-11-4)42-36(41-34)39-29-26-33-51(47-12-5,48-13-6)49-14-7/h8-33H2,1-7H3,(H3,37,38,39,40,41,42)
InChIKeySDAYHNCYGBZGPK-UHFFFAOYSA-N
MW761.21 g/mol
LogP8.31
Rot. Bonds38

About 6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine

6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 58841556) has the molecular formula C36H76N6O7Si2 and a molecular weight of 761.21 g/mol. Its IUPAC name is 6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID58841556
Molecular FormulaC36H76N6O7Si2
Molecular Weight761.21 g/mol
Exact Mass760.53
IUPAC Name6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCOCCCNc1nc(NCCC[Si](OCC)(OCC)OCC)nc(NCCC[Si](OCC)(OCC)OCC)n1
InChIInChI=1S/C36H76N6O7Si2/c1-8-15-16-17-18-19-20-21-22-23-30-43-31-24-27-37-34-40-35(38-28-25-32-50(44-9-2,45-10-3)46-11-4)42-36(41-34)39-29-26-33-51(47-12-5,48-13-6)49-14-7/h8-33H2,1-7H3,(H3,37,38,39,40,41,42)
InChIKeySDAYHNCYGBZGPK-UHFFFAOYSA-N
XLogP8.31
TPSA139.37 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.21
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 58841556) is 6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCCOCCCNc1nc(NCCC[Si](OCC)(OCC)OCC)nc(NCCC[Si](OCC)(OCC)OCC)n1.
What is the InChIKey of 6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is SDAYHNCYGBZGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H76N6O7Si2/c1-8-15-16-17-18-19-20-21-22-23-30-43-31-24-27-37-34-40-35(38-28-25-32-50(44-9-2,45-10-3)46-11-4)42-36(41-34)39-29-26-33-51(47-12-5,48-13-6)49-14-7/h8-33H2,1-7H3,(H3,37,38,39,40,41,42).
What are the key properties of 6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine?
6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 761.21 g/mol, XLogP of 8.31, 38 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-dodecoxypropyl)-2-N,4-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58841556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).