ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane

C29H56N4O7Si2 — CID 157470777

IUPACethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane
SMILESCC.CCO[Si](CCCNC(=O)OCCN(CC)c1ccc(N=O)cc1)(OCC)OCC.C[Si](C)(C)CCCN=C=O
InChIInChI=1S/C20H35N3O6Si.C7H15NOSi.C2H6/c1-5-23(19-12-10-18(22-25)11-13-19)15-16-26-20(24)21-14-9-17-30(27-6-2,28-7-3)29-8-4;1-10(2,3)6-4-5-8-7-9;1-2/h10-13H,5-9,14-17H2,1-4H3,(H,21,24);4-6H2,1-3H3;1-2H3
InChIKeyBUZVOJTVPJVBPB-UHFFFAOYSA-N
MW628.96 g/mol
LogP7.15
Rot. Bonds20

About ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane

ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane (PubChem CID 157470777) has the molecular formula C29H56N4O7Si2 and a molecular weight of 628.96 g/mol. Its IUPAC name is ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane.

Molecular Properties

Compound Nameethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane
PubChem CID157470777
Molecular FormulaC29H56N4O7Si2
Molecular Weight628.96 g/mol
Exact Mass628.37
IUPAC Nameethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane
SMILESCC.CCO[Si](CCCNC(=O)OCCN(CC)c1ccc(N=O)cc1)(OCC)OCC.C[Si](C)(C)CCCN=C=O
InChIInChI=1S/C20H35N3O6Si.C7H15NOSi.C2H6/c1-5-23(19-12-10-18(22-25)11-13-19)15-16-26-20(24)21-14-9-17-30(27-6-2,28-7-3)29-8-4;1-10(2,3)6-4-5-8-7-9;1-2/h10-13H,5-9,14-17H2,1-4H3,(H,21,24);4-6H2,1-3H3;1-2H3
InChIKeyBUZVOJTVPJVBPB-UHFFFAOYSA-N
XLogP7.15
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.96
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane?
The IUPAC name of ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane (CID 157470777) is ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane.
What is the SMILES notation for ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane?
The canonical SMILES for ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane is CC.CCO[Si](CCCNC(=O)OCCN(CC)c1ccc(N=O)cc1)(OCC)OCC.C[Si](C)(C)CCCN=C=O.
What is the InChIKey of ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane?
The InChIKey is BUZVOJTVPJVBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O6Si.C7H15NOSi.C2H6/c1-5-23(19-12-10-18(22-25)11-13-19)15-16-26-20(24)21-14-9-17-30(27-6-2,28-7-3)29-8-4;1-10(2,3)6-4-5-8-7-9;1-2/h10-13H,5-9,14-17H2,1-4H3,(H,21,24);4-6H2,1-3H3;1-2H3.
What are the key properties of ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane?
ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane has a molecular weight of 628.96 g/mol, XLogP of 7.15, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane is sourced from PubChem (CID 157470777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).