N'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine

C13H29N3O3Si — CID 59936779

IUPACN'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine
SMILESCC1CN2CCO[Si](CCCNCCN)(O1)OC(C)C2
InChIInChI=1S/C13H29N3O3Si/c1-12-10-16-7-8-17-20(18-12,19-13(2)11-16)9-3-5-15-6-4-14/h12-13,15H,3-11,14H2,1-2H3
InChIKeyDQQSXGWRUYVARD-UHFFFAOYSA-N
MW303.48 g/mol
LogP0.02
Rot. Bonds6

About N'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine

N'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine (PubChem CID 59936779) has the molecular formula C13H29N3O3Si and a molecular weight of 303.48 g/mol. Its IUPAC name is N'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine
PubChem CID59936779
Molecular FormulaC13H29N3O3Si
Molecular Weight303.48 g/mol
Exact Mass303.20
IUPAC NameN'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine
SMILESCC1CN2CCO[Si](CCCNCCN)(O1)OC(C)C2
InChIInChI=1S/C13H29N3O3Si/c1-12-10-16-7-8-17-20(18-12,19-13(2)11-16)9-3-5-15-6-4-14/h12-13,15H,3-11,14H2,1-2H3
InChIKeyDQQSXGWRUYVARD-UHFFFAOYSA-N
XLogP0.02
TPSA68.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine?
The IUPAC name of N'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine (CID 59936779) is N'-[3-(3,7-dimethyl-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'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine?
The canonical SMILES for N'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine is CC1CN2CCO[Si](CCCNCCN)(O1)OC(C)C2.
What is the InChIKey of N'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine?
The InChIKey is DQQSXGWRUYVARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O3Si/c1-12-10-16-7-8-17-20(18-12,19-13(2)11-16)9-3-5-15-6-4-14/h12-13,15H,3-11,14H2,1-2H3.
What are the key properties of N'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine?
N'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine has a molecular weight of 303.48 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3,7-dimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine is sourced from PubChem (CID 59936779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).