1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium

C86H102F3N8O2+5 — CID 161111991

IUPAC1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium
SMILESC.C.C.C.C.Cc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1oc2ccccc2[n+]1C.Cc1ccccc1C1=[N+](C)C(C)(C)CO1
InChIInChI=1S/C22H21N2.C16H13F3N2.C15H14N2.C15H14NO.C13H18NO.5CH4/c1-17-10-6-7-13-19(17)22-23(2)20-14-8-9-15-21(20)24(22)16-18-11-4-3-5-12-18;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-11-7-3-4-8-12(11)15-16-13-9-5-6-10-14(13)17(15)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;1-10-7-5-6-8-11(10)12-14(4)13(2,3)9-15-12;;;;;/h3-15H,16H2,1-2H3;3-9H,1-2H3;2*3-10H,1-2H3;5-8H,9H2,1-4H3;5*1H4/q+1;;;2*+1;;;;;/p+2
InChIKeyCSORNNUYHIYMAT-UHFFFAOYSA-P
MW1336.81 g/mol
LogP20.05
Rot. Bonds7

About 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium

1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium (PubChem CID 161111991) has the molecular formula C86H102F3N8O2+5 and a molecular weight of 1336.81 g/mol. Its IUPAC name is 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium.

Molecular Properties

Compound Name1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium
PubChem CID161111991
Molecular FormulaC86H102F3N8O2+5
Molecular Weight1336.81 g/mol
Exact Mass1335.81
IUPAC Name1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium
SMILESC.C.C.C.C.Cc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1oc2ccccc2[n+]1C.Cc1ccccc1C1=[N+](C)C(C)(C)CO1
InChIInChI=1S/C22H21N2.C16H13F3N2.C15H14N2.C15H14NO.C13H18NO.5CH4/c1-17-10-6-7-13-19(17)22-23(2)20-14-8-9-15-21(20)24(22)16-18-11-4-3-5-12-18;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-11-7-3-4-8-12(11)15-16-13-9-5-6-10-14(13)17(15)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;1-10-7-5-6-8-11(10)12-14(4)13(2,3)9-15-12;;;;;/h3-15H,16H2,1-2H3;3-9H,1-2H3;2*3-10H,1-2H3;5-8H,9H2,1-4H3;5*1H4/q+1;;;2*+1;;;;;/p+2
InChIKeyCSORNNUYHIYMAT-UHFFFAOYSA-P
XLogP20.05
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001336.81
LogP ≤ 520.05
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

methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482405
methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482508
methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491521
methyl N-[(1S)-1-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491528
US11053243, Example 213
CID 67949560
[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 87259821
[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
CID 87661682
2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
CID 123172840
5-[3-fluoro-5-[3-fluoro-5-[5-(3-fluorophenyl)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-(1H-indol-3-ylmethyl)-1,3-oxazole-2-carboxamide
CID 126494873
5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide
CID 126494875
4-[3-[3-[4-[3-[3-fluoro-5-[4-(3-fluorophenyl)-2-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 126495171
3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 130366033

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium?
The IUPAC name of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium (CID 161111991) is 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium.
What is the SMILES notation for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium?
The canonical SMILES for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium is C.C.C.C.C.Cc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1oc2ccccc2[n+]1C.Cc1ccccc1C1=[N+](C)C(C)(C)CO1.
What is the InChIKey of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium?
The InChIKey is CSORNNUYHIYMAT-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H21N2.C16H13F3N2.C15H14N2.C15H14NO.C13H18NO.5CH4/c1-17-10-6-7-13-19(17)22-23(2)20-14-8-9-15-21(20)24(22)16-18-11-4-3-5-12-18;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-11-7-3-4-8-12(11)15-16-13-9-5-6-10-14(13)17(15)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;1-10-7-5-6-8-11(10)12-14(4)13(2,3)9-15-12;;;;;/h3-15H,16H2,1-2H3;3-9H,1-2H3;2*3-10H,1-2H3;5-8H,9H2,1-4H3;5*1H4/q+1;;;2*+1;;;;;/p+2.
What are the key properties of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium?
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium has a molecular weight of 1336.81 g/mol, XLogP of 20.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium is sourced from PubChem (CID 161111991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).