1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium

C21H23N2O+ — CID 140964990

IUPAC1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium
SMILESCc1ccccc1-n1c(C)c2oc3ccccc3[n+]2c1C(C)(C)C
InChIInChI=1S/C21H23N2O/c1-14-10-6-7-11-16(14)22-15(2)19-23(20(22)21(3,4)5)17-12-8-9-13-18(17)24-19/h6-13H,1-5H3/q+1
InChIKeyQOTCGIKNFBCUFH-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.88
Rot. Bonds1

About 1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium

1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium (PubChem CID 140964990) has the molecular formula C21H23N2O+ and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium
PubChem CID140964990
Molecular FormulaC21H23N2O+
Molecular Weight319.43 g/mol
Exact Mass319.18
IUPAC Name1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium
SMILESCc1ccccc1-n1c(C)c2oc3ccccc3[n+]2c1C(C)(C)C
InChIInChI=1S/C21H23N2O/c1-14-10-6-7-11-16(14)22-15(2)19-23(20(22)21(3,4)5)17-12-8-9-13-18(17)24-19/h6-13H,1-5H3/q+1
InChIKeyQOTCGIKNFBCUFH-UHFFFAOYSA-N
XLogP4.88
TPSA22.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium
CID 140964907
2-tert-butyl-1,4-dimethyl-3-(2-methylphenyl)-5-phenylimidazol-1-ium
CID 140964863
5,7-dimethyl-6-(2-methylphenyl)imidazo[5,1-b][1,3]oxazol-4-ium
CID 140964554
3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964877
4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione
CID 177128965
1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium
CID 171043630
16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene
CID 176802398
4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
CID 176802320
3-methyl-2-(2-methylphenyl)-[1]benzofuro[2,3-d][1,3]oxazol-3-ium
CID 164756828
11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene
CID 165160964
1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium
CID 153276009
(2S)-1-tert-butyl-2-methyl-3-(2-methylphenyl)-2H-benzimidazole
CID 167085434

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium?
The IUPAC name of 1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium (CID 140964990) is 1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium.
What is the SMILES notation for 1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium?
The canonical SMILES for 1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium is Cc1ccccc1-n1c(C)c2oc3ccccc3[n+]2c1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium?
The InChIKey is QOTCGIKNFBCUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2O/c1-14-10-6-7-11-16(14)22-15(2)19-23(20(22)21(3,4)5)17-12-8-9-13-18(17)24-19/h6-13H,1-5H3/q+1.
What are the key properties of 1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium?
1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium has a molecular weight of 319.43 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium is sourced from PubChem (CID 140964990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).