N,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine

C31H70N2O6Si2 — CID 172807810

IUPACN,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine
SMILESCCCCC(CCCNCCCNCCCC(CCCC)[SiH2]OCC(OCC)OCC)[SiH2]OCC(OCC)OCC
InChIInChI=1S/C31H70N2O6Si2/c1-7-13-18-28(40-38-26-30(34-9-3)35-10-4)20-15-22-32-24-17-25-33-23-16-21-29(19-14-8-2)41-39-27-31(36-11-5)37-12-6/h28-33H,7-27,40-41H2,1-6H3
InChIKeyRTGGWDMIEQHPHC-UHFFFAOYSA-N
MW623.08 g/mol
LogP5.07
Rot. Bonds34

About N,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine

N,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine (PubChem CID 172807810) has the molecular formula C31H70N2O6Si2 and a molecular weight of 623.08 g/mol. Its IUPAC name is N,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine
PubChem CID172807810
Molecular FormulaC31H70N2O6Si2
Molecular Weight623.08 g/mol
Exact Mass622.48
IUPAC NameN,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine
SMILESCCCCC(CCCNCCCNCCCC(CCCC)[SiH2]OCC(OCC)OCC)[SiH2]OCC(OCC)OCC
InChIInChI=1S/C31H70N2O6Si2/c1-7-13-18-28(40-38-26-30(34-9-3)35-10-4)20-15-22-32-24-17-25-33-23-16-21-29(19-14-8-2)41-39-27-31(36-11-5)37-12-6/h28-33H,7-27,40-41H2,1-6H3
InChIKeyRTGGWDMIEQHPHC-UHFFFAOYSA-N
XLogP5.07
TPSA79.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.08
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine?
The IUPAC name of N,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine (CID 172807810) is N,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine.
What is the SMILES notation for N,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine?
The canonical SMILES for N,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine is CCCCC(CCCNCCCNCCCC(CCCC)[SiH2]OCC(OCC)OCC)[SiH2]OCC(OCC)OCC.
What is the InChIKey of N,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine?
The InChIKey is RTGGWDMIEQHPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H70N2O6Si2/c1-7-13-18-28(40-38-26-30(34-9-3)35-10-4)20-15-22-32-24-17-25-33-23-16-21-29(19-14-8-2)41-39-27-31(36-11-5)37-12-6/h28-33H,7-27,40-41H2,1-6H3.
What are the key properties of N,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine?
N,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine has a molecular weight of 623.08 g/mol, XLogP of 5.07, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-(2,2-diethoxyethoxysilyl)octyl]propane-1,3-diamine is sourced from PubChem (CID 172807810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).