1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium

C87H79F6N10+5 — CID 161403451

IUPAC1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium
SMILESCc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C(F)(F)F)cc1-c1[nH]c2ccccc2[n+]1C.Cc1cccc2c3ccccc3c3ncc[n+](C)c3c12.Cc1ccccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C22H21N2.C18H15N2.2C16H13F3N2.C15H14N2/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;1-12-6-5-9-14-13-7-3-4-8-15(13)17-18(16(12)14)20(2)11-10-19-17;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-10-7-8-11(16(17,18)19)9-12(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/h3-15H,16H2,1-2H3;3-11H,1-2H3;2*3-9H,1-2H3;3-10H,1-2H3/q2*+1;;;/p+3
InChIKeyZYYRGHGSVCTURY-UHFFFAOYSA-Q
MW1378.65 g/mol
LogP19.10
Rot. Bonds6

About 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium

1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium (PubChem CID 161403451) has the molecular formula C87H79F6N10+5 and a molecular weight of 1378.65 g/mol. Its IUPAC name is 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium
PubChem CID161403451
Molecular FormulaC87H79F6N10+5
Molecular Weight1378.65 g/mol
Exact Mass1377.64
IUPAC Name1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium
SMILESCc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C(F)(F)F)cc1-c1[nH]c2ccccc2[n+]1C.Cc1cccc2c3ccccc3c3ncc[n+](C)c3c12.Cc1ccccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C22H21N2.C18H15N2.2C16H13F3N2.C15H14N2/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;1-12-6-5-9-14-13-7-3-4-8-15(13)17-18(16(12)14)20(2)11-10-19-17;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-10-7-8-11(16(17,18)19)9-12(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/h3-15H,16H2,1-2H3;3-11H,1-2H3;2*3-9H,1-2H3;3-10H,1-2H3/q2*+1;;;/p+3
InChIKeyZYYRGHGSVCTURY-UHFFFAOYSA-Q
XLogP19.10
TPSA84.59 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001378.65
LogP ≤ 519.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthro[10,9-b]quinoxalin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 88359203
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N,N-dimethyl-4-(6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)-pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazol-4-yl)benzenamine
CID 11713533
4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11720914
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CID 16086093
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CID 21985038
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium?
The IUPAC name of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium (CID 161403451) is 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium.
What is the SMILES notation for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium?
The canonical SMILES for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium is Cc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C(F)(F)F)cc1-c1[nH]c2ccccc2[n+]1C.Cc1cccc2c3ccccc3c3ncc[n+](C)c3c12.Cc1ccccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium?
The InChIKey is ZYYRGHGSVCTURY-UHFFFAOYSA-Q. The full InChI is InChI=1S/C22H21N2.C18H15N2.2C16H13F3N2.C15H14N2/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;1-12-6-5-9-14-13-7-3-4-8-15(13)17-18(16(12)14)20(2)11-10-19-17;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-10-7-8-11(16(17,18)19)9-12(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/h3-15H,16H2,1-2H3;3-11H,1-2H3;2*3-9H,1-2H3;3-10H,1-2H3/q2*+1;;;/p+3.
What are the key properties of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium?
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium has a molecular weight of 1378.65 g/mol, XLogP of 19.10, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium is sourced from PubChem (CID 161403451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).