3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol

C25H33N2O2+ — CID 139244821

IUPAC3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol
SMILESCC1=[N+](c2c(C)cc(C)cc2C)C2(O)C(C)(C)C2(O)N1c1c(C)cc(C)cc1C
InChIInChI=1S/C25H33N2O2/c1-14-10-16(3)21(17(4)11-14)26-20(7)27(25(29)23(8,9)24(25,26)28)22-18(5)12-15(2)13-19(22)6/h10-13,28-29H,1-9H3/q+1
InChIKeyZHQLNWSRISRTMJ-UHFFFAOYSA-N
MW393.55 g/mol
LogP4.54
Rot. Bonds2

About 3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol

3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol (PubChem CID 139244821) has the molecular formula C25H33N2O2+ and a molecular weight of 393.55 g/mol. Its IUPAC name is 3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol.

Molecular Properties

Compound Name3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol
PubChem CID139244821
Molecular FormulaC25H33N2O2+
Molecular Weight393.55 g/mol
Exact Mass393.25
IUPAC Name3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol
SMILESCC1=[N+](c2c(C)cc(C)cc2C)C2(O)C(C)(C)C2(O)N1c1c(C)cc(C)cc1C
InChIInChI=1S/C25H33N2O2/c1-14-10-16(3)21(17(4)11-14)26-20(7)27(25(29)23(8,9)24(25,26)28)22-18(5)12-15(2)13-19(22)6/h10-13,28-29H,1-9H3/q+1
InChIKeyZHQLNWSRISRTMJ-UHFFFAOYSA-N
XLogP4.54
TPSA46.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 122595107
2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione
CID 139183610
2,2-dimethyl-1,3-bis(2,4,6-trimethylphenyl)imidazole
CID 134386547
Dr Athanasia Dervisi
CID 25017163
1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine
CID 102142824
5-methyl-1,3-bis(2,4,6-trimethylphenyl)imidazol-3-ium-4-ol
CID 177430023
1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol
CID 117017956
2,6,6-trimethyl-5,7-dioxo-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazaspiro[2.5]octane-2-carbonitrile
CID 56588003
2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride
CID 11037611
(2'R,4'S)-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)spiro[1,3-diazinane-2,3'-tricyclo[3.2.1.02,4]octane]-4,6-dione
CID 56588007
1-(2,4,6-trimethylphenyl)-2,5-dihydropyrrole
CID 171371589
3-methyl-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117013202

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol?
The IUPAC name of 3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol (CID 139244821) is 3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol.
What is the SMILES notation for 3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol?
The canonical SMILES for 3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol is CC1=[N+](c2c(C)cc(C)cc2C)C2(O)C(C)(C)C2(O)N1c1c(C)cc(C)cc1C.
What is the InChIKey of 3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol?
The InChIKey is ZHQLNWSRISRTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2O2/c1-14-10-16(3)21(17(4)11-14)26-20(7)27(25(29)23(8,9)24(25,26)28)22-18(5)12-15(2)13-19(22)6/h10-13,28-29H,1-9H3/q+1.
What are the key properties of 3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol?
3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol has a molecular weight of 393.55 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol is sourced from PubChem (CID 139244821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).