(9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium

C12H26BNO4 — CID 134117275

IUPAC(9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium
SMILESCCCC1O[B-]2(OCC1CC)OCC(C)([NH3+])CO2
InChIInChI=1S/C12H25BNO4/c1-4-6-11-10(5-2)7-15-13(18-11)16-8-12(3,14)9-17-13/h10-11H,4-9,14H2,1-3H3/q-1/p+1
InChIKeyGUVHPTAGSGNBNG-UHFFFAOYSA-O
MW259.15 g/mol
LogP0.71
Rot. Bonds3

About (9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium

(9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium (PubChem CID 134117275) has the molecular formula C12H26BNO4 and a molecular weight of 259.15 g/mol. Its IUPAC name is (9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium.

Molecular Properties

Compound Name(9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium
PubChem CID134117275
Molecular FormulaC12H26BNO4
Molecular Weight259.15 g/mol
Exact Mass259.20
IUPAC Name(9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium
SMILESCCCC1O[B-]2(OCC1CC)OCC(C)([NH3+])CO2
InChIInChI=1S/C12H25BNO4/c1-4-6-11-10(5-2)7-15-13(18-11)16-8-12(3,14)9-17-13/h10-11H,4-9,14H2,1-3H3/q-1/p+1
InChIKeyGUVHPTAGSGNBNG-UHFFFAOYSA-O
XLogP0.71
TPSA64.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium 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 (9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium?
The IUPAC name of (9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium (CID 134117275) is (9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium.
What is the SMILES notation for (9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium?
The canonical SMILES for (9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium is CCCC1O[B-]2(OCC1CC)OCC(C)([NH3+])CO2.
What is the InChIKey of (9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium?
The InChIKey is GUVHPTAGSGNBNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H25BNO4/c1-4-6-11-10(5-2)7-15-13(18-11)16-8-12(3,14)9-17-13/h10-11H,4-9,14H2,1-3H3/q-1/p+1.
What are the key properties of (9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium?
(9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium has a molecular weight of 259.15 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-ethyl-3-methyl-10-propyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-3-yl)azanium is sourced from PubChem (CID 134117275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).