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

C20H32ClN5O5Si — CID 10838629

IUPACN'-[2-[(2-chloro-3-nitrophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine
SMILESO=[N+]([O-])c1cccc(/C=N/CCNCCNCCC[Si]23OCCN(CCO2)CCO3)c1Cl
InChIInChI=1S/C20H32ClN5O5Si/c21-20-18(3-1-4-19(20)26(27)28)17-24-9-8-23-7-6-22-5-2-16-32-29-13-10-25(11-14-30-32)12-15-31-32/h1,3-4,17,22-23H,2,5-16H2/b24-17+
InChIKeySKBZJKXALBAKDA-JJIBRWJFSA-N
MW486.05 g/mol
LogP1.55
Rot. Bonds12

About N'-[2-[(2-chloro-3-nitrophenyl)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-[(2-chloro-3-nitrophenyl)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 10838629) has the molecular formula C20H32ClN5O5Si and a molecular weight of 486.05 g/mol. Its IUPAC name is N'-[2-[(2-chloro-3-nitrophenyl)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-[(2-chloro-3-nitrophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine
PubChem CID10838629
Molecular FormulaC20H32ClN5O5Si
Molecular Weight486.05 g/mol
Exact Mass485.19
IUPAC NameN'-[2-[(2-chloro-3-nitrophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine
SMILESO=[N+]([O-])c1cccc(/C=N/CCNCCNCCC[Si]23OCCN(CCO2)CCO3)c1Cl
InChIInChI=1S/C20H32ClN5O5Si/c21-20-18(3-1-4-19(20)26(27)28)17-24-9-8-23-7-6-22-5-2-16-32-29-13-10-25(11-14-30-32)12-15-31-32/h1,3-4,17,22-23H,2,5-16H2/b24-17+
InChIKeySKBZJKXALBAKDA-JJIBRWJFSA-N
XLogP1.55
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.05
LogP ≤ 51.55
H-Bond Donors ≤ 52
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2-chloro-3-nitrophenyl)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-[(2-chloro-3-nitrophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine (CID 10838629) is N'-[2-[(2-chloro-3-nitrophenyl)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-[(2-chloro-3-nitrophenyl)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-[(2-chloro-3-nitrophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine is O=[N+]([O-])c1cccc(/C=N/CCNCCNCCC[Si]23OCCN(CCO2)CCO3)c1Cl.
What is the InChIKey of N'-[2-[(2-chloro-3-nitrophenyl)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 SKBZJKXALBAKDA-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H32ClN5O5Si/c21-20-18(3-1-4-19(20)26(27)28)17-24-9-8-23-7-6-22-5-2-16-32-29-13-10-25(11-14-30-32)12-15-31-32/h1,3-4,17,22-23H,2,5-16H2/b24-17+.
What are the key properties of N'-[2-[(2-chloro-3-nitrophenyl)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-[(2-chloro-3-nitrophenyl)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 486.05 g/mol, XLogP of 1.55, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(2-chloro-3-nitrophenyl)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 10838629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).