(2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium

C10H22BNO4 — CID 134108878

IUPAC(2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium
SMILESCC1CC(C)(C)O[B-]2(OCC(C)([NH3+])CO2)O1
InChIInChI=1S/C10H21BNO4/c1-8-5-9(2,3)16-11(15-8)13-6-10(4,12)7-14-11/h8H,5-7,12H2,1-4H3/q-1/p+1
InChIKeyAGNRQAQQQDVZGT-UHFFFAOYSA-O
MW231.10 g/mol
LogP0.07
Rot. Bonds

About (2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium

(2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium (PubChem CID 134108878) has the molecular formula C10H22BNO4 and a molecular weight of 231.10 g/mol. Its IUPAC name is (2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium.

Molecular Properties

Compound Name(2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium
PubChem CID134108878
Molecular FormulaC10H22BNO4
Molecular Weight231.10 g/mol
Exact Mass231.16
IUPAC Name(2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium
SMILESCC1CC(C)(C)O[B-]2(OCC(C)([NH3+])CO2)O1
InChIInChI=1S/C10H21BNO4/c1-8-5-9(2,3)16-11(15-8)13-6-10(4,12)7-14-11/h8H,5-7,12H2,1-4H3/q-1/p+1
InChIKeyAGNRQAQQQDVZGT-UHFFFAOYSA-O
XLogP0.07
TPSA64.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.10
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium?
The IUPAC name of (2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium (CID 134108878) is (2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium.
What is the SMILES notation for (2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium?
The canonical SMILES for (2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium is CC1CC(C)(C)O[B-]2(OCC(C)([NH3+])CO2)O1.
What is the InChIKey of (2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium?
The InChIKey is AGNRQAQQQDVZGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H21BNO4/c1-8-5-9(2,3)16-11(15-8)13-6-10(4,12)7-14-11/h8H,5-7,12H2,1-4H3/q-1/p+1.
What are the key properties of (2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium?
(2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium has a molecular weight of 231.10 g/mol, XLogP of 0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-yl)azanium is sourced from PubChem (CID 134108878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).