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

C25H56N8O6Si2 — CID 140675420

IUPAC4-N,6-N-bis(2-aminoethyl)-2-N,2-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCO[Si](CCCN(CCC[Si](OCC)(OCC)OCC)c1nc(NCCN)nc(NCCN)n1)(OCC)OCC
InChIInChI=1S/C25H56N8O6Si2/c1-7-34-40(35-8-2,36-9-3)21-13-19-33(20-14-22-41(37-10-4,38-11-5)39-12-6)25-31-23(28-17-15-26)30-24(32-25)29-18-16-27/h7-22,26-27H2,1-6H3,(H2,28,29,30,31,32)
InChIKeyMNSVLLQZOFTANE-UHFFFAOYSA-N
MW620.95 g/mol
LogP2.30
Rot. Bonds27

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

4-N,6-N-bis(2-aminoethyl)-2-N,2-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 140675420) has the molecular formula C25H56N8O6Si2 and a molecular weight of 620.95 g/mol. Its IUPAC name is 4-N,6-N-bis(2-aminoethyl)-2-N,2-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-bis(2-aminoethyl)-2-N,2-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID140675420
Molecular FormulaC25H56N8O6Si2
Molecular Weight620.95 g/mol
Exact Mass620.39
IUPAC Name4-N,6-N-bis(2-aminoethyl)-2-N,2-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCO[Si](CCCN(CCC[Si](OCC)(OCC)OCC)c1nc(NCCN)nc(NCCN)n1)(OCC)OCC
InChIInChI=1S/C25H56N8O6Si2/c1-7-34-40(35-8-2,36-9-3)21-13-19-33(20-14-22-41(37-10-4,38-11-5)39-12-6)25-31-23(28-17-15-26)30-24(32-25)29-18-16-27/h7-22,26-27H2,1-6H3,(H2,28,29,30,31,32)
InChIKeyMNSVLLQZOFTANE-UHFFFAOYSA-N
XLogP2.30
TPSA173.39 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.95
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis(2-aminoethyl)-2-N,2-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-bis(2-aminoethyl)-2-N,2-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 140675420) is 4-N,6-N-bis(2-aminoethyl)-2-N,2-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-bis(2-aminoethyl)-2-N,2-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-bis(2-aminoethyl)-2-N,2-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine is CCO[Si](CCCN(CCC[Si](OCC)(OCC)OCC)c1nc(NCCN)nc(NCCN)n1)(OCC)OCC.
What is the InChIKey of 4-N,6-N-bis(2-aminoethyl)-2-N,2-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is MNSVLLQZOFTANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H56N8O6Si2/c1-7-34-40(35-8-2,36-9-3)21-13-19-33(20-14-22-41(37-10-4,38-11-5)39-12-6)25-31-23(28-17-15-26)30-24(32-25)29-18-16-27/h7-22,26-27H2,1-6H3,(H2,28,29,30,31,32).
What are the key properties of 4-N,6-N-bis(2-aminoethyl)-2-N,2-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine?
4-N,6-N-bis(2-aminoethyl)-2-N,2-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 620.95 g/mol, XLogP of 2.30, 27 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis(2-aminoethyl)-2-N,2-N-bis(3-triethoxysilylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 140675420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).