N'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea

C27H54N4O7Si2 — CID 162246548

IUPACN'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea
SMILESC=CC(NCCNCCC[Si](OC)(OC)OC)c1ccccc1.CCO[Si](CCCNC(N)=O)(OCC)OCC
InChIInChI=1S/C17H30N2O3Si.C10H24N2O4Si/c1-5-17(16-10-7-6-8-11-16)19-14-13-18-12-9-15-23(20-2,21-3)22-4;1-4-14-17(15-5-2,16-6-3)9-7-8-12-10(11)13/h5-8,10-11,17-19H,1,9,12-15H2,2-4H3;4-9H2,1-3H3,(H3,11,12,13)
InChIKeyZXKIPYORXUSRFD-UHFFFAOYSA-N
MW602.92 g/mol
LogP3.45
Rot. Bonds23

About N'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea

N'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea (PubChem CID 162246548) has the molecular formula C27H54N4O7Si2 and a molecular weight of 602.92 g/mol. Its IUPAC name is N'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea.

Molecular Properties

Compound NameN'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea
PubChem CID162246548
Molecular FormulaC27H54N4O7Si2
Molecular Weight602.92 g/mol
Exact Mass602.35
IUPAC NameN'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea
SMILESC=CC(NCCNCCC[Si](OC)(OC)OC)c1ccccc1.CCO[Si](CCCNC(N)=O)(OCC)OCC
InChIInChI=1S/C17H30N2O3Si.C10H24N2O4Si/c1-5-17(16-10-7-6-8-11-16)19-14-13-18-12-9-15-23(20-2,21-3)22-4;1-4-14-17(15-5-2,16-6-3)9-7-8-12-10(11)13/h5-8,10-11,17-19H,1,9,12-15H2,2-4H3;4-9H2,1-3H3,(H3,11,12,13)
InChIKeyZXKIPYORXUSRFD-UHFFFAOYSA-N
XLogP3.45
TPSA134.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.92
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea?
The IUPAC name of N'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea (CID 162246548) is N'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea.
What is the SMILES notation for N'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea?
The canonical SMILES for N'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea is C=CC(NCCNCCC[Si](OC)(OC)OC)c1ccccc1.CCO[Si](CCCNC(N)=O)(OCC)OCC.
What is the InChIKey of N'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea?
The InChIKey is ZXKIPYORXUSRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3Si.C10H24N2O4Si/c1-5-17(16-10-7-6-8-11-16)19-14-13-18-12-9-15-23(20-2,21-3)22-4;1-4-14-17(15-5-2,16-6-3)9-7-8-12-10(11)13/h5-8,10-11,17-19H,1,9,12-15H2,2-4H3;4-9H2,1-3H3,(H3,11,12,13).
What are the key properties of N'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea?
N'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea has a molecular weight of 602.92 g/mol, XLogP of 3.45, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-phenylprop-2-enyl)-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;3-triethoxysilylpropylurea is sourced from PubChem (CID 162246548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).