1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine

C27H50N2O3Si2 — CID 158896276

IUPAC1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine
SMILESCCO[Si](C)(C)CCC/N=C(\CC)c1ccc(/C(CC)=N/CCC[Si](C)(OCC)OCC)cc1
InChIInChI=1S/C27H50N2O3Si2/c1-9-26(28-20-14-22-33(6,7)30-11-3)24-16-18-25(19-17-24)27(10-2)29-21-15-23-34(8,31-12-4)32-13-5/h16-19H,9-15,20-23H2,1-8H3/b28-26+,29-27+
InChIKeyJPMFBDRRVYRPJQ-TUUFZWAFSA-N
MW506.88 g/mol
LogP7.25
Rot. Bonds18

About 1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine

1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine (PubChem CID 158896276) has the molecular formula C27H50N2O3Si2 and a molecular weight of 506.88 g/mol. Its IUPAC name is 1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine.

Molecular Properties

Compound Name1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine
PubChem CID158896276
Molecular FormulaC27H50N2O3Si2
Molecular Weight506.88 g/mol
Exact Mass506.34
IUPAC Name1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine
SMILESCCO[Si](C)(C)CCC/N=C(\CC)c1ccc(/C(CC)=N/CCC[Si](C)(OCC)OCC)cc1
InChIInChI=1S/C27H50N2O3Si2/c1-9-26(28-20-14-22-33(6,7)30-11-3)24-16-18-25(19-17-24)27(10-2)29-21-15-23-34(8,31-12-4)32-13-5/h16-19H,9-15,20-23H2,1-8H3/b28-26+,29-27+
InChIKeyJPMFBDRRVYRPJQ-TUUFZWAFSA-N
XLogP7.25
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.88
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine?
The IUPAC name of 1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine (CID 158896276) is 1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine.
What is the SMILES notation for 1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine?
The canonical SMILES for 1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine is CCO[Si](C)(C)CCC/N=C(\CC)c1ccc(/C(CC)=N/CCC[Si](C)(OCC)OCC)cc1.
What is the InChIKey of 1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine?
The InChIKey is JPMFBDRRVYRPJQ-TUUFZWAFSA-N. The full InChI is InChI=1S/C27H50N2O3Si2/c1-9-26(28-20-14-22-33(6,7)30-11-3)24-16-18-25(19-17-24)27(10-2)29-21-15-23-34(8,31-12-4)32-13-5/h16-19H,9-15,20-23H2,1-8H3/b28-26+,29-27+.
What are the key properties of 1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine?
1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine has a molecular weight of 506.88 g/mol, XLogP of 7.25, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[N-[3-[diethoxy(methyl)silyl]propyl]-C-ethylcarbonimidoyl]phenyl]-N-[3-[ethoxy(dimethyl)silyl]propyl]propan-1-imine is sourced from PubChem (CID 158896276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).