3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine

C20H47N3O6Si3 — CID 159781968

IUPAC3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine
SMILESCC(C)O[Si]1(CCCN)OC(C)C2O[Si](CCCN)(O1)O[Si](CCCN)(C(C)C)OC2C
InChIInChI=1S/C20H47N3O6Si3/c1-16(2)24-31(14-8-11-22)26-19(6)20-18(5)25-30(17(3)4,13-7-10-21)28-32(27-20,29-31)15-9-12-23/h16-20H,7-15,21-23H2,1-6H3
InChIKeyGSKXYWNHMUOUBH-UHFFFAOYSA-N
MW509.87 g/mol
LogP2.44
Rot. Bonds12

About 3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine

3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine (PubChem CID 159781968) has the molecular formula C20H47N3O6Si3 and a molecular weight of 509.87 g/mol. Its IUPAC name is 3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine
PubChem CID159781968
Molecular FormulaC20H47N3O6Si3
Molecular Weight509.87 g/mol
Exact Mass509.28
IUPAC Name3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine
SMILESCC(C)O[Si]1(CCCN)OC(C)C2O[Si](CCCN)(O1)O[Si](CCCN)(C(C)C)OC2C
InChIInChI=1S/C20H47N3O6Si3/c1-16(2)24-31(14-8-11-22)26-19(6)20-18(5)25-30(17(3)4,13-7-10-21)28-32(27-20,29-31)15-9-12-23/h16-20H,7-15,21-23H2,1-6H3
InChIKeyGSKXYWNHMUOUBH-UHFFFAOYSA-N
XLogP2.44
TPSA133.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.87
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine?
The IUPAC name of 3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine (CID 159781968) is 3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine.
What is the SMILES notation for 3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine?
The canonical SMILES for 3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine is CC(C)O[Si]1(CCCN)OC(C)C2O[Si](CCCN)(O1)O[Si](CCCN)(C(C)C)OC2C.
What is the InChIKey of 3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine?
The InChIKey is GSKXYWNHMUOUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H47N3O6Si3/c1-16(2)24-31(14-8-11-22)26-19(6)20-18(5)25-30(17(3)4,13-7-10-21)28-32(27-20,29-31)15-9-12-23/h16-20H,7-15,21-23H2,1-6H3.
What are the key properties of 3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine?
3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine has a molecular weight of 509.87 g/mol, XLogP of 2.44, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,9-bis(3-aminopropyl)-5,7-dimethyl-3-propan-2-yl-9-propan-2-yloxy-2,4,8,10,11-pentaoxa-1,3,9-trisilabicyclo[4.4.1]undecan-3-yl]propan-1-amine is sourced from PubChem (CID 159781968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).