2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole

C102H102N12+4 — CID 158077932

IUPAC2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole
SMILESCC1=Cn2c(nc3c(C)c(C)c(-c4cc(C)c5c(C)cccc5[n+]4C)cc32)C1.Cc1c(-c2cc(C)c3c(C)cccc3[n+]2C)cc2c(nc3n2-c2ccccc2C3)c1C.[2H]C([2H])([2H])c1c(C)c(-c2cc(C)c3c(C)cccc3[n+]2C)cc2c1nc1n2C=C(C)C1.[2H]C([2H])([2H])c1c(C)c(-c2cc(C)c3c(C)cccc3[n+]2C)cc2c1nc1n2C=CC1
InChIInChI=1S/C28H26N3.2C25H26N3.C24H24N3/c1-16-9-8-12-23-27(16)17(2)13-24(30(23)5)21-15-25-28(19(4)18(21)3)29-26-14-20-10-6-7-11-22(20)31(25)26;2*1-14-10-23-26-25-18(5)17(4)19(12-22(25)28(23)13-14)21-11-16(3)24-15(2)8-7-9-20(24)27(21)6;1-14-8-6-9-19-23(14)15(2)12-20(26(19)5)18-13-21-24(17(4)16(18)3)25-22-10-7-11-27(21)22/h6-13,15H,14H2,1-5H3;2*7-9,11-13H,10H2,1-6H3;6-9,11-13H,10H2,1-5H3/q4*+1/i;5D3;;4D3
InChIKeyFKTORHRLPDOCGX-NSVNPTLFSA-N
MW1502.06 g/mol
LogP21.41
Rot. Bonds6

About 2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole

2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole (PubChem CID 158077932) has the molecular formula C102H102N12+4 and a molecular weight of 1502.06 g/mol. Its IUPAC name is 2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole
PubChem CID158077932
Molecular FormulaC102H102N12+4
Molecular Weight1502.06 g/mol
Exact Mass1500.87
IUPAC Name2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole
SMILESCC1=Cn2c(nc3c(C)c(C)c(-c4cc(C)c5c(C)cccc5[n+]4C)cc32)C1.Cc1c(-c2cc(C)c3c(C)cccc3[n+]2C)cc2c(nc3n2-c2ccccc2C3)c1C.[2H]C([2H])([2H])c1c(C)c(-c2cc(C)c3c(C)cccc3[n+]2C)cc2c1nc1n2C=C(C)C1.[2H]C([2H])([2H])c1c(C)c(-c2cc(C)c3c(C)cccc3[n+]2C)cc2c1nc1n2C=CC1
InChIInChI=1S/C28H26N3.2C25H26N3.C24H24N3/c1-16-9-8-12-23-27(16)17(2)13-24(30(23)5)21-15-25-28(19(4)18(21)3)29-26-14-20-10-6-7-11-22(20)31(25)26;2*1-14-10-23-26-25-18(5)17(4)19(12-22(25)28(23)13-14)21-11-16(3)24-15(2)8-7-9-20(24)27(21)6;1-14-8-6-9-19-23(14)15(2)12-20(26(19)5)18-13-21-24(17(4)16(18)3)25-22-10-7-11-27(21)22/h6-13,15H,14H2,1-5H3;2*7-9,11-13H,10H2,1-6H3;6-9,11-13H,10H2,1-5H3/q4*+1/i;5D3;;4D3
InChIKeyFKTORHRLPDOCGX-NSVNPTLFSA-N
XLogP21.41
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001502.06
LogP ≤ 521.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole with MolForge

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Related Compounds

6-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-7-methyl-3H-pyrrolo[1,2-a]benzimidazole;7,8-dimethyl-6-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-3H-pyrrolo[1,2-a]benzimidazole;4-(2,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-6-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(7-methyl-11H-indolo[1,2-a]benzimidazol-8-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;7-methyl-6-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-3H-pyrrolo[1,2-a]benzimidazole;2,7,8-trimethyl-6-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-3H-pyrrolo[1,2-a]benzimidazole
CID 157216950
8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-7-methyl-3H-pyrrolo[1,2-a]benzimidazole;6-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-7-methyl-8-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;7,8-dimethyl-6-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole;7,8-dimethyl-6-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;3-methyl-4-(8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;7-methyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-3H-pyrrolo[1,2-a]benzimidazole;bis(7-methyl-8-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole)
CID 159710249
9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 159483407
8-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-11H-indolo[1,2-a]benzimidazole;8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-7-methyl-11H-indolo[1,2-a]benzimidazole;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-11H-indolo[1,2-a]benzimidazole;7-methyl-6-[(2S)-2-methyl-3-phenyl-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole;7-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;7-methyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
CID 158350046
5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene
CID 159398871
[3-(7,10-dimethylbenzimidazolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-[3-[6-methyl-9-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-7-yl]phenyl]-diphenylsilane
CID 163789166
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
CID 160875014
1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine
CID 159191504
ethane;11H-indolo[1,2-a]benzimidazole
CID 160799829
6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole
CID 161352888
8-methyl-9-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-11H-indolo[1,2-a]benzimidazole
CID 162296833
9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole
CID 159345703

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of 2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole (CID 158077932) is 2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole is CC1=Cn2c(nc3c(C)c(C)c(-c4cc(C)c5c(C)cccc5[n+]4C)cc32)C1.Cc1c(-c2cc(C)c3c(C)cccc3[n+]2C)cc2c(nc3n2-c2ccccc2C3)c1C.[2H]C([2H])([2H])c1c(C)c(-c2cc(C)c3c(C)cccc3[n+]2C)cc2c1nc1n2C=C(C)C1.[2H]C([2H])([2H])c1c(C)c(-c2cc(C)c3c(C)cccc3[n+]2C)cc2c1nc1n2C=CC1.
What is the InChIKey of 2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is FKTORHRLPDOCGX-NSVNPTLFSA-N. The full InChI is InChI=1S/C28H26N3.2C25H26N3.C24H24N3/c1-16-9-8-12-23-27(16)17(2)13-24(30(23)5)21-15-25-28(19(4)18(21)3)29-26-14-20-10-6-7-11-22(20)31(25)26;2*1-14-10-23-26-25-18(5)17(4)19(12-22(25)28(23)13-14)21-11-16(3)24-15(2)8-7-9-20(24)27(21)6;1-14-8-6-9-19-23(14)15(2)12-20(26(19)5)18-13-21-24(17(4)16(18)3)25-22-10-7-11-27(21)22/h6-13,15H,14H2,1-5H3;2*7-9,11-13H,10H2,1-6H3;6-9,11-13H,10H2,1-5H3/q4*+1/i;5D3;;4D3.
What are the key properties of 2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole?
2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 1502.06 g/mol, XLogP of 21.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 158077932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).