(1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one

C19H20NO+ — CID 7536504

IUPAC(1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one
SMILESCC1C[C@]2(c3ccccc3)[NH2+][C@](c3ccccc3)(C1)C2=O
InChIInChI=1S/C19H19NO/c1-14-12-18(15-8-4-2-5-9-15)17(21)19(13-14,20-18)16-10-6-3-7-11-16/h2-11,14,20H,12-13H2,1H3/p+1/t14?,18-,19+
InChIKeySRTOSOBTVMFSBG-WUUXGELPSA-O
MW278.38 g/mol
LogP2.35
Rot. Bonds2

About (1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one

(1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one (PubChem CID 7536504) has the molecular formula C19H20NO+ and a molecular weight of 278.38 g/mol. Its IUPAC name is (1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one
PubChem CID7536504
Molecular FormulaC19H20NO+
Molecular Weight278.38 g/mol
Exact Mass278.15
IUPAC Name(1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one
SMILESCC1C[C@]2(c3ccccc3)[NH2+][C@](c3ccccc3)(C1)C2=O
InChIInChI=1S/C19H19NO/c1-14-12-18(15-8-4-2-5-9-15)17(21)19(13-14,20-18)16-10-6-3-7-11-16/h2-11,14,20H,12-13H2,1H3/p+1/t14?,18-,19+
InChIKeySRTOSOBTVMFSBG-WUUXGELPSA-O
XLogP2.35
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one?
The IUPAC name of (1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one (CID 7536504) is (1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one.
What is the SMILES notation for (1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one?
The canonical SMILES for (1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one is CC1C[C@]2(c3ccccc3)[NH2+][C@](c3ccccc3)(C1)C2=O.
What is the InChIKey of (1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one?
The InChIKey is SRTOSOBTVMFSBG-WUUXGELPSA-O. The full InChI is InChI=1S/C19H19NO/c1-14-12-18(15-8-4-2-5-9-15)17(21)19(13-14,20-18)16-10-6-3-7-11-16/h2-11,14,20H,12-13H2,1H3/p+1/t14?,18-,19+.
What are the key properties of (1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one?
(1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one has a molecular weight of 278.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-methyl-1,5-diphenyl-6-azoniabicyclo[3.1.1]heptan-7-one is sourced from PubChem (CID 7536504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).