3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine

C27H65NO12Si7 — CID 69083093

IUPAC3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine
SMILESCC(C)C[Si]1(O)O[Si]2(CCCN)O[Si](O)(CC(C)C)O[Si]3(CC(C)C)O[Si](O)(CC(C)C)O[Si](CC(C)C)(O1)O[Si](CC(C)C)(O2)O3
InChIInChI=1S/C27H65NO12Si7/c1-22(2)16-41(29)32-44(15-13-14-28)33-42(30,17-23(3)4)35-46(20-26(9)10)37-43(31,18-24(5)6)36-45(34-41,19-25(7)8)39-47(38-44,40-46)21-27(11)12/h22-27,29-31H,13-21,28H2,1-12H3
InChIKeyCBSXTPOAVFUGES-UHFFFAOYSA-N
MW792.41 g/mol
LogP5.01
Rot. Bonds15

About 3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine

3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine (PubChem CID 69083093) has the molecular formula C27H65NO12Si7 and a molecular weight of 792.41 g/mol. Its IUPAC name is 3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine
PubChem CID69083093
Molecular FormulaC27H65NO12Si7
Molecular Weight792.41 g/mol
Exact Mass791.29
IUPAC Name3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine
SMILESCC(C)C[Si]1(O)O[Si]2(CCCN)O[Si](O)(CC(C)C)O[Si]3(CC(C)C)O[Si](O)(CC(C)C)O[Si](CC(C)C)(O1)O[Si](CC(C)C)(O2)O3
InChIInChI=1S/C27H65NO12Si7/c1-22(2)16-41(29)32-44(15-13-14-28)33-42(30,17-23(3)4)35-46(20-26(9)10)37-43(31,18-24(5)6)36-45(34-41,19-25(7)8)39-47(38-44,40-46)21-27(11)12/h22-27,29-31H,13-21,28H2,1-12H3
InChIKeyCBSXTPOAVFUGES-UHFFFAOYSA-N
XLogP5.01
TPSA169.78 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.41
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine?
The IUPAC name of 3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine (CID 69083093) is 3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine?
The canonical SMILES for 3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine is CC(C)C[Si]1(O)O[Si]2(CCCN)O[Si](O)(CC(C)C)O[Si]3(CC(C)C)O[Si](O)(CC(C)C)O[Si](CC(C)C)(O1)O[Si](CC(C)C)(O2)O3.
What is the InChIKey of 3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine?
The InChIKey is CBSXTPOAVFUGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H65NO12Si7/c1-22(2)16-41(29)32-44(15-13-14-28)33-42(30,17-23(3)4)35-46(20-26(9)10)37-43(31,18-24(5)6)36-45(34-41,19-25(7)8)39-47(38-44,40-46)21-27(11)12/h22-27,29-31H,13-21,28H2,1-12H3.
What are the key properties of 3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine?
3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine has a molecular weight of 792.41 g/mol, XLogP of 5.01, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,7,14-trihydroxy-3,5,7,9,11,14-hexakis(2-methylpropyl)-2,4,6,8,10,12,13,15,16-nonaoxa-1,3,5,7,9,11,14-heptasilatricyclo[7.3.3.15,11]hexadecan-1-yl]propan-1-amine is sourced from PubChem (CID 69083093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).