N'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine

C20H33BrN4O3Si — CID 10838610

IUPACN'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine
SMILESBrc1ccc(/C=N/CCNCCNCCC[Si]23OCCN(CCO2)CCO3)cc1
InChIInChI=1S/C20H33BrN4O3Si/c21-20-4-2-19(3-5-20)18-24-10-9-23-8-7-22-6-1-17-29-26-14-11-25(12-15-27-29)13-16-28-29/h2-5,18,22-23H,1,6-17H2/b24-18+
InChIKeyWNBZXKDCXXUKPE-HKOYGPOVSA-N
MW485.50 g/mol
LogP1.76
Rot. Bonds11

About N'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine

N'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine (PubChem CID 10838610) has the molecular formula C20H33BrN4O3Si and a molecular weight of 485.50 g/mol. Its IUPAC name is N'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine
PubChem CID10838610
Molecular FormulaC20H33BrN4O3Si
Molecular Weight485.50 g/mol
Exact Mass484.15
IUPAC NameN'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine
SMILESBrc1ccc(/C=N/CCNCCNCCC[Si]23OCCN(CCO2)CCO3)cc1
InChIInChI=1S/C20H33BrN4O3Si/c21-20-4-2-19(3-5-20)18-24-10-9-23-8-7-22-6-1-17-29-26-14-11-25(12-15-27-29)13-16-28-29/h2-5,18,22-23H,1,6-17H2/b24-18+
InChIKeyWNBZXKDCXXUKPE-HKOYGPOVSA-N
XLogP1.76
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine (CID 10838610) is N'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine is Brc1ccc(/C=N/CCNCCNCCC[Si]23OCCN(CCO2)CCO3)cc1.
What is the InChIKey of N'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine?
The InChIKey is WNBZXKDCXXUKPE-HKOYGPOVSA-N. The full InChI is InChI=1S/C20H33BrN4O3Si/c21-20-4-2-19(3-5-20)18-24-10-9-23-8-7-22-6-1-17-29-26-14-11-25(12-15-27-29)13-16-28-29/h2-5,18,22-23H,1,6-17H2/b24-18+.
What are the key properties of N'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine?
N'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine has a molecular weight of 485.50 g/mol, XLogP of 1.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine is sourced from PubChem (CID 10838610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).