4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

C18H16BNO4 — CID 139056315

IUPAC4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESCc1cc[nH+]cc1.c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1
InChIInChI=1S/C12H8BO4.C6H7N/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;1-6-2-4-7-5-3-6/h1-8H;2-5H,1H3/q-1;/p+1
InChIKeyRCHPCUXTFCMFCG-UHFFFAOYSA-O
MW321.14 g/mol
LogP3.17
Rot. Bonds

About 4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (PubChem CID 139056315) has the molecular formula C18H16BNO4 and a molecular weight of 321.14 g/mol. Its IUPAC name is 4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene].

Molecular Properties

Compound Name4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
PubChem CID139056315
Molecular FormulaC18H16BNO4
Molecular Weight321.14 g/mol
Exact Mass321.12
IUPAC Name4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESCc1cc[nH+]cc1.c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1
InChIInChI=1S/C12H8BO4.C6H7N/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;1-6-2-4-7-5-3-6/h1-8H;2-5H,1H3/q-1;/p+1
InChIKeyRCHPCUXTFCMFCG-UHFFFAOYSA-O
XLogP3.17
TPSA51.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpyridinium bis(pyrocatecholato-O,O')borate
CID 139056314
4-Methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056879
4-Methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056880
4-Methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056881
4-Methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056882
Benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
CID 139066811
2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole
CID 139180574
2-[(6Z)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-1H-pyrrole
CID 139180576
[(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane
CID 139159120
[(R)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane
CID 139159121
3-(1,3,2-Benzodioxaborol-2-yl)pyridin-1-ium
CID 57902414
3-(1,3,2-benzodioxaborol-2-yl)-1H-indole
CID 68542257

Frequently Asked Questions

What is the IUPAC name of 4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The IUPAC name of 4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (CID 139056315) is 4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene].
What is the SMILES notation for 4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The canonical SMILES for 4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is Cc1cc[nH+]cc1.c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1.
What is the InChIKey of 4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The InChIKey is RCHPCUXTFCMFCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H8BO4.C6H7N/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;1-6-2-4-7-5-3-6/h1-8H;2-5H,1H3/q-1;/p+1.
What are the key properties of 4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] has a molecular weight of 321.14 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is sourced from PubChem (CID 139056315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).