2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide

C24H29BN2O — CID 160649337

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide
SMILESO=C(C[N+]12CCN(CC1)CC2)c1ccc2ccccc2c1.[BH3-]c1ccccc1
InChIInChI=1S/C18H21N2O.C6H8B/c21-18(14-20-10-7-19(8-11-20)9-12-20)17-6-5-15-3-1-2-4-16(15)13-17;7-6-4-2-1-3-5-6/h1-6,13H,7-12,14H2;1-5H,7H3/q+1;-1
InChIKeyRKFDLJXJBNVAFI-UHFFFAOYSA-N
MW372.32 g/mol
LogP1.85
Rot. Bonds3

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide (PubChem CID 160649337) has the molecular formula C24H29BN2O and a molecular weight of 372.32 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide
PubChem CID160649337
Molecular FormulaC24H29BN2O
Molecular Weight372.32 g/mol
Exact Mass372.24
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide
SMILESO=C(C[N+]12CCN(CC1)CC2)c1ccc2ccccc2c1.[BH3-]c1ccccc1
InChIInChI=1S/C18H21N2O.C6H8B/c21-18(14-20-10-7-19(8-11-20)9-12-20)17-6-5-15-3-1-2-4-16(15)13-17;7-6-4-2-1-3-5-6/h1-6,13H,7-12,14H2;1-5H,7H3/q+1;-1
InChIKeyRKFDLJXJBNVAFI-UHFFFAOYSA-N
XLogP1.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 91092695
CID 91092695
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
naphthalene-2-carboxylic acid
CID 175967775
CID 87197273
CID 87197273
2-(4-methylmorpholin-4-ium-4-yl)-1-naphthalen-2-ylethanone
CID 53315486
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
ethane;naphthalene-2-carboxylic acid;propane
CID 143443534
1-naphthalen-2-yl-2-(2-phenylquinolin-4-yl)ethanone
CID 135034335
hexacene-2-carboxylic acid
CID 87430666
2-tert-butylsulfanyl-1-naphthalen-2-ylethanone
CID 60645601
dinaphthalen-2-ylmethanone
CID 10945915

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide (CID 160649337) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide is O=C(C[N+]12CCN(CC1)CC2)c1ccc2ccccc2c1.[BH3-]c1ccccc1.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide?
The InChIKey is RKFDLJXJBNVAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O.C6H8B/c21-18(14-20-10-7-19(8-11-20)9-12-20)17-6-5-15-3-1-2-4-16(15)13-17;7-6-4-2-1-3-5-6/h1-6,13H,7-12,14H2;1-5H,7H3/q+1;-1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide has a molecular weight of 372.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-naphthalen-2-ylethanone;phenylboranuide is sourced from PubChem (CID 160649337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).