cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide

C24H36N4O3S — CID 159760250

IUPACcyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
SMILESC.COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[NH3+]C1CCCC1
InChIInChI=1S/C18H20N3O3S.C5H11N.CH4/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;6-5-3-1-2-4-5;/h3-4,6-9H,5,10-12H2,1-2H3;5H,1-4,6H2;1H4/q-1;;/p+1
InChIKeyNETYOXXXBHQBTO-UHFFFAOYSA-O
MW460.64 g/mol
LogP3.43
Rot. Bonds8

About cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide

cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide (PubChem CID 159760250) has the molecular formula C24H36N4O3S and a molecular weight of 460.64 g/mol. Its IUPAC name is cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide.

Molecular Properties

Compound Namecyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
PubChem CID159760250
Molecular FormulaC24H36N4O3S
Molecular Weight460.64 g/mol
Exact Mass460.25
IUPAC Namecyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
SMILESC.COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[NH3+]C1CCCC1
InChIInChI=1S/C18H20N3O3S.C5H11N.CH4/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;6-5-3-1-2-4-5;/h3-4,6-9H,5,10-12H2,1-2H3;5H,1-4,6H2;1H4/q-1;;/p+1
InChIKeyNETYOXXXBHQBTO-UHFFFAOYSA-O
XLogP3.43
TPSA103.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide with MolForge

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Launch Full Analysis

Related Compounds

calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide)
CID 139062247
sodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
CID 59792425
sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
CID 59792535
sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
CID 59792397
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
C18H21N3NaO3S
CID 131849629
disodium;hydride;2-[(S)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173085886
potassium;hydride;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173145234
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole
CID 10195930
N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide
CID 123817833
2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine
CID 22394091
CID 67620713
CID 67620713

Frequently Asked Questions

What is the IUPAC name of cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The IUPAC name of cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide (CID 159760250) is cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide.
What is the SMILES notation for cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The canonical SMILES for cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide is C.COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[NH3+]C1CCCC1.
What is the InChIKey of cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The InChIKey is NETYOXXXBHQBTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N3O3S.C5H11N.CH4/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;6-5-3-1-2-4-5;/h3-4,6-9H,5,10-12H2,1-2H3;5H,1-4,6H2;1H4/q-1;;/p+1.
What are the key properties of cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide has a molecular weight of 460.64 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide is sourced from PubChem (CID 159760250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).