N',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine

C26H60N2O8Si2 — CID 172860148

IUPACN',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine
SMILESCCOC(CO[SiH2]CCCN(CCCCN)CCC[SiH2]OCC(OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C26H60N2O8Si2/c1-7-29-25(30-8-2,31-9-3)23-35-37-21-15-19-28(18-14-13-17-27)20-16-22-38-36-24-26(32-10-4,33-11-5)34-12-6/h7-24,27,37-38H2,1-6H3
InChIKeyZFWKOLHAGSLKBE-UHFFFAOYSA-N
MW584.94 g/mol
LogP2.37
Rot. Bonds30

About N',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine

N',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine (PubChem CID 172860148) has the molecular formula C26H60N2O8Si2 and a molecular weight of 584.94 g/mol. Its IUPAC name is N',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine
PubChem CID172860148
Molecular FormulaC26H60N2O8Si2
Molecular Weight584.94 g/mol
Exact Mass584.39
IUPAC NameN',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine
SMILESCCOC(CO[SiH2]CCCN(CCCCN)CCC[SiH2]OCC(OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C26H60N2O8Si2/c1-7-29-25(30-8-2,31-9-3)23-35-37-21-15-19-28(18-14-13-17-27)20-16-22-38-36-24-26(32-10-4,33-11-5)34-12-6/h7-24,27,37-38H2,1-6H3
InChIKeyZFWKOLHAGSLKBE-UHFFFAOYSA-N
XLogP2.37
TPSA103.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.94
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine?
The IUPAC name of N',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine (CID 172860148) is N',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine.
What is the SMILES notation for N',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine?
The canonical SMILES for N',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine is CCOC(CO[SiH2]CCCN(CCCCN)CCC[SiH2]OCC(OCC)(OCC)OCC)(OCC)OCC.
What is the InChIKey of N',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine?
The InChIKey is ZFWKOLHAGSLKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H60N2O8Si2/c1-7-29-25(30-8-2,31-9-3)23-35-37-21-15-19-28(18-14-13-17-27)20-16-22-38-36-24-26(32-10-4,33-11-5)34-12-6/h7-24,27,37-38H2,1-6H3.
What are the key properties of N',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine?
N',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine has a molecular weight of 584.94 g/mol, XLogP of 2.37, 30 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis[3-(2,2,2-triethoxyethoxysilyl)propyl]butane-1,4-diamine is sourced from PubChem (CID 172860148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).