7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole

C25H30N3+ — CID 158300959

IUPAC7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole
SMILESCC1=Cn2c(nc3cc(C)c(-c4cc(CC5CCCCC5)cc[n+]4C)cc32)C1
InChIInChI=1S/C25H30N3/c1-17-11-25-26-22-12-18(2)21(15-24(22)28(25)16-17)23-14-20(9-10-27(23)3)13-19-7-5-4-6-8-19/h9-10,12,14-16,19H,4-8,11,13H2,1-3H3/q+1
InChIKeyNUQPFXYQSDNBPG-UHFFFAOYSA-N
MW372.54 g/mol
LogP5.38
Rot. Bonds3

About 7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole

7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole (PubChem CID 158300959) has the molecular formula C25H30N3+ and a molecular weight of 372.54 g/mol. Its IUPAC name is 7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole
PubChem CID158300959
Molecular FormulaC25H30N3+
Molecular Weight372.54 g/mol
Exact Mass372.24
IUPAC Name7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole
SMILESCC1=Cn2c(nc3cc(C)c(-c4cc(CC5CCCCC5)cc[n+]4C)cc32)C1
InChIInChI=1S/C25H30N3/c1-17-11-25-26-22-12-18(2)21(15-24(22)28(25)16-17)23-14-20(9-10-27(23)3)13-19-7-5-4-6-8-19/h9-10,12,14-16,19H,4-8,11,13H2,1-3H3/q+1
InChIKeyNUQPFXYQSDNBPG-UHFFFAOYSA-N
XLogP5.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.54
LogP ≤ 55.38
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

5-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole
CID 158993484
6-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole
CID 158144011
9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene
CID 158187633
5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole
CID 158808145
8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 140827619
2-(5-tert-butyl-2-methylphenyl)-4-(cyclopentylmethyl)-1-methylpyridin-1-ium;4-(cyclopentylmethyl)-2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;4-(cyclopentylmethyl)-1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]pyridin-1-ium;4-(cyclopentylmethyl)-1-methyl-2-(2-methyl-5-pentan-3-ylphenyl)pyridin-1-ium;4-(cyclopentylmethyl)-1-methyl-2-(2-methyl-5-propan-2-ylphenyl)pyridin-1-ium
CID 160783579
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
4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 176822891
1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
CID 158625991
1,4-bis(cyclohexylmethyl)-2-methylbenzene
CID 154475769
6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole
CID 159209747
7-methyl-8-(1-methylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 140889717

Frequently Asked Questions

What is the IUPAC name of 7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of 7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole (CID 158300959) is 7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole is CC1=Cn2c(nc3cc(C)c(-c4cc(CC5CCCCC5)cc[n+]4C)cc32)C1.
What is the InChIKey of 7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is NUQPFXYQSDNBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N3/c1-17-11-25-26-22-12-18(2)21(15-24(22)28(25)16-17)23-14-20(9-10-27(23)3)13-19-7-5-4-6-8-19/h9-10,12,14-16,19H,4-8,11,13H2,1-3H3/q+1.
What are the key properties of 7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole?
7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 372.54 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 158300959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).