5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole

C24H28N3+ — CID 158808145

IUPAC5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole
SMILES[2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2nc2n3C=CC2)c1)C1CCCCC1
InChIInChI=1S/C24H28N3/c1-17-10-11-20-24(25-22-9-6-13-27(20)22)23(17)21-16-19(12-14-26(21)2)15-18-7-4-3-5-8-18/h6,10-14,16,18H,3-5,7-9,15H2,1-2H3/q+1/i15D2
InChIKeyLUHHJBPKUJGEKG-DOBBINOXSA-N
MW360.52 g/mol
LogP4.99
Rot. Bonds3

About 5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole

5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole (PubChem CID 158808145) has the molecular formula C24H28N3+ and a molecular weight of 360.52 g/mol. Its IUPAC name is 5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole
PubChem CID158808145
Molecular FormulaC24H28N3+
Molecular Weight360.52 g/mol
Exact Mass360.24
IUPAC Name5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole
SMILES[2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2nc2n3C=CC2)c1)C1CCCCC1
InChIInChI=1S/C24H28N3/c1-17-10-11-20-24(25-22-9-6-13-27(20)22)23(17)21-16-19(12-14-26(21)2)15-18-7-4-3-5-8-18/h6,10-14,16,18H,3-5,7-9,15H2,1-2H3/q+1/i15D2
InChIKeyLUHHJBPKUJGEKG-DOBBINOXSA-N
XLogP4.99
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.99
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
8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene
CID 176822614
6-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole
CID 158144011
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
8-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-1,1,4,4,9,10-hexamethyl-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline
CID 176822835
4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline
CID 159391623
7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole
CID 158300959
4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium
CID 162003843
2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 123814403
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
8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 140827619
8-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 160602949

Frequently Asked Questions

What is the IUPAC name of 5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of 5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole (CID 158808145) is 5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole is [2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2nc2n3C=CC2)c1)C1CCCCC1.
What is the InChIKey of 5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is LUHHJBPKUJGEKG-DOBBINOXSA-N. The full InChI is InChI=1S/C24H28N3/c1-17-10-11-20-24(25-22-9-6-13-27(20)22)23(17)21-16-19(12-14-26(21)2)15-18-7-4-3-5-8-18/h6,10-14,16,18H,3-5,7-9,15H2,1-2H3/q+1/i15D2.
What are the key properties of 5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole?
5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 360.52 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 158808145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).