9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole

C29H32N3+ — CID 159345703

IUPAC9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2nc2n3-c3ccccc3C2)cc1CC1CCCCC1
InChIInChI=1S/C29H32N3/c1-19-13-14-25-29(30-27-17-22-11-7-8-12-24(22)32(25)27)28(19)26-16-23(20(2)18-31(26)3)15-21-9-5-4-6-10-21/h7-8,11-14,16,18,21H,4-6,9-10,15,17H2,1-3H3/q+1
InChIKeyAAAUZWDMFDJBJF-UHFFFAOYSA-N
MW422.60 g/mol
LogP6.16
Rot. Bonds3

About 9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole

9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole (PubChem CID 159345703) has the molecular formula C29H32N3+ and a molecular weight of 422.60 g/mol. Its IUPAC name is 9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole
PubChem CID159345703
Molecular FormulaC29H32N3+
Molecular Weight422.60 g/mol
Exact Mass422.26
IUPAC Name9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2nc2n3-c3ccccc3C2)cc1CC1CCCCC1
InChIInChI=1S/C29H32N3/c1-19-13-14-25-29(30-27-17-22-11-7-8-12-24(22)32(25)27)28(19)26-16-23(20(2)18-31(26)3)15-21-9-5-4-6-10-21/h7-8,11-14,16,18,21H,4-6,9-10,15,17H2,1-3H3/q+1
InChIKeyAAAUZWDMFDJBJF-UHFFFAOYSA-N
XLogP6.16
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 56.16
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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Frequently Asked Questions

What is the IUPAC name of 9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole?
The IUPAC name of 9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole (CID 159345703) is 9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole.
What is the SMILES notation for 9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole?
The canonical SMILES for 9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole is Cc1c[n+](C)c(-c2c(C)ccc3c2nc2n3-c3ccccc3C2)cc1CC1CCCCC1.
What is the InChIKey of 9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole?
The InChIKey is AAAUZWDMFDJBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N3/c1-19-13-14-25-29(30-27-17-22-11-7-8-12-24(22)32(25)27)28(19)26-16-23(20(2)18-31(26)3)15-21-9-5-4-6-10-21/h7-8,11-14,16,18,21H,4-6,9-10,15,17H2,1-3H3/q+1.
What are the key properties of 9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole?
9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole has a molecular weight of 422.60 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole is sourced from PubChem (CID 159345703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).