(2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene

C18H19N2+ — CID 6992196

IUPAC(2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene
SMILESC[C@@H]1N=C(c2ccccc2)[C@]2(c3ccccc3)[C@@H](C)[NH+]12
InChIInChI=1S/C18H18N2/c1-13-18(16-11-7-4-8-12-16)17(19-14(2)20(13)18)15-9-5-3-6-10-15/h3-14H,1-2H3/p+1/t13-,14-,18-,20?/m1/s1
InChIKeyXZLNFPPKSCCWQA-UHGIDHBFSA-O
MW263.36 g/mol
LogP2.02
Rot. Bonds2

About (2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene

(2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene (PubChem CID 6992196) has the molecular formula C18H19N2+ and a molecular weight of 263.36 g/mol. Its IUPAC name is (2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene
PubChem CID6992196
Molecular FormulaC18H19N2+
Molecular Weight263.36 g/mol
Exact Mass263.15
IUPAC Name(2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene
SMILESC[C@@H]1N=C(c2ccccc2)[C@]2(c3ccccc3)[C@@H](C)[NH+]12
InChIInChI=1S/C18H18N2/c1-13-18(16-11-7-4-8-12-16)17(19-14(2)20(13)18)15-9-5-3-6-10-15/h3-14H,1-2H3/p+1/t13-,14-,18-,20?/m1/s1
InChIKeyXZLNFPPKSCCWQA-UHGIDHBFSA-O
XLogP2.02
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene with MolForge

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Related Compounds

2-methyl-2,3-diphenylazirine
CID 13307627
(2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 7471917
(1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene
CID 10708640
[(2S,3R)-2,3-dimethyl-1-phenylcyclopropyl]benzene
CID 100931572
trimethyl-(1-phenylcyclopropyl)silane
CID 5314804
trimethyl-[(2S)-2-phenyloxiran-2-yl]silane
CID 135037115
4,4-dimethyl-3,5,5-triphenyl-1,2-oxazole
CID 125114444
4-methyl-2,4,5-triphenylimidazole
CID 143115267
1,1'-biphenyl;2-methyloxirane
CID 87315109
4-bromo-2-methyl-4,5-diphenylpyrazol-3-one
CID 118538432
1-fluoro-2,3-dimethyl-2-phenylaziridine
CID 12547280
(1R,4S,5R,8S)-9,10,11,12-tetraphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene
CID 177493569

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene (CID 6992196) is (2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene is C[C@@H]1N=C(c2ccccc2)[C@]2(c3ccccc3)[C@@H](C)[NH+]12.
What is the InChIKey of (2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene?
The InChIKey is XZLNFPPKSCCWQA-UHGIDHBFSA-O. The full InChI is InChI=1S/C18H18N2/c1-13-18(16-11-7-4-8-12-16)17(19-14(2)20(13)18)15-9-5-3-6-10-15/h3-14H,1-2H3/p+1/t13-,14-,18-,20?/m1/s1.
What are the key properties of (2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene?
(2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene has a molecular weight of 263.36 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 6992196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).