[(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

C25H37N4O3S+ — CID 131727536

IUPAC[(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.C[C@@H]([NH3+])C1CCCCC1
InChIInChI=1S/C17H19N3O3S.C8H17N/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;1-7(9)8-5-3-2-4-6-8/h5-8H,9H2,1-4H3,(H,19,20);7-8H,2-6,9H2,1H3/p+1/t24-;7-/m01/s1
InChIKeyKCBVNDCXMOJFMA-JMBOZCNDSA-O
MW473.66 g/mol
LogP4.10
Rot. Bonds6

About [(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

[(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (PubChem CID 131727536) has the molecular formula C25H37N4O3S+ and a molecular weight of 473.66 g/mol. Its IUPAC name is [(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name[(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
PubChem CID131727536
Molecular FormulaC25H37N4O3S+
Molecular Weight473.66 g/mol
Exact Mass473.26
IUPAC Name[(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.C[C@@H]([NH3+])C1CCCCC1
InChIInChI=1S/C17H19N3O3S.C8H17N/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;1-7(9)8-5-3-2-4-6-8/h5-8H,9H2,1-4H3,(H,19,20);7-8H,2-6,9H2,1H3/p+1/t24-;7-/m01/s1
InChIKeyKCBVNDCXMOJFMA-JMBOZCNDSA-O
XLogP4.10
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole with MolForge

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Launch Full Analysis

Related Compounds

magnesium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;trihydrate
CID 22712834
methanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 174757832
6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;piperazine
CID 52939534
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;dihydrate
CID 54576653
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate
CID 54576863
6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 158438190
2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 87490691
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid
CID 67707184
sodium;2-[(S)-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole;hydride
CID 173091573
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate
CID 134349273
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 162101256
6-methoxy-2-[(3-methoxy-2,4-dimethylphenyl)methylsulfanyl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dihydrate
CID 157340985

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The IUPAC name of [(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (CID 131727536) is [(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for [(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for [(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.C[C@@H]([NH3+])C1CCCCC1.
What is the InChIKey of [(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The InChIKey is KCBVNDCXMOJFMA-JMBOZCNDSA-O. The full InChI is InChI=1S/C17H19N3O3S.C8H17N/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;1-7(9)8-5-3-2-4-6-8/h5-8H,9H2,1-4H3,(H,19,20);7-8H,2-6,9H2,1H3/p+1/t24-;7-/m01/s1.
What are the key properties of [(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
[(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole has a molecular weight of 473.66 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclohexylethyl]azanium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 131727536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).