calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide)

C45H64CaN6O13S2 — CID 139062247

IUPACcalcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide)
SMILESCO.CO.CO.CO.CO.COCCCOc1ccnc(C[S@@](=O)c2nc3cc4c(cc3[n-]2)OCC4)c1C.COCCCOc1ccnc(C[S@@](=O)c2nc3cc4c(cc3[n-]2)OCC4)c1C.[Ca+2]
InChIInChI=1S/2C20H22N3O4S.5CH4O.Ca/c2*1-13-17(21-6-4-18(13)26-8-3-7-25-2)12-28(24)20-22-15-10-14-5-9-27-19(14)11-16(15)23-20;5*1-2;/h2*4,6,10-11H,3,5,7-9,12H2,1-2H3;5*2H,1H3;/q2*-1;;;;;;+2/t2*28-;;;;;;/m11....../s1
InChIKeyNQKNLLFZKNSZFS-FVLQJITQSA-N
MW1001.25 g/mol
LogP2.77
Rot. Bonds16

About calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide)

calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide) (PubChem CID 139062247) has the molecular formula C45H64CaN6O13S2 and a molecular weight of 1001.25 g/mol. Its IUPAC name is calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide).

Molecular Properties

Compound Namecalcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide)
PubChem CID139062247
Molecular FormulaC45H64CaN6O13S2
Molecular Weight1001.25 g/mol
Exact Mass1000.36
IUPAC Namecalcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide)
SMILESCO.CO.CO.CO.CO.COCCCOc1ccnc(C[S@@](=O)c2nc3cc4c(cc3[n-]2)OCC4)c1C.COCCCOc1ccnc(C[S@@](=O)c2nc3cc4c(cc3[n-]2)OCC4)c1C.[Ca+2]
InChIInChI=1S/2C20H22N3O4S.5CH4O.Ca/c2*1-13-17(21-6-4-18(13)26-8-3-7-25-2)12-28(24)20-22-15-10-14-5-9-27-19(14)11-16(15)23-20;5*1-2;/h2*4,6,10-11H,3,5,7-9,12H2,1-2H3;5*2H,1H3;/q2*-1;;;;;;+2/t2*28-;;;;;;/m11....../s1
InChIKeyNQKNLLFZKNSZFS-FVLQJITQSA-N
XLogP2.77
TPSA270.43 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.25
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Omeprazole Magnesium
CID 130564
Esomeprazole Magnesium
CID 9568613
Esomeprazole Strontium
CID 16048656
Esomeprazole magnesium dihydrate
CID 17747012
Esomeprazole magnesium trihydrate
CID 21121303
Magnesium omeprazole
CID 5311083
magnesium;(5-methoxybenzimidazol-1-id-2-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-oxidosulfanium;(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-(6-methoxy-3H-indol-3-id-2-yl)-oxidosulfanium
CID 44828487
(s)-Omeprazole magnesium trihydrate
CID 130565
5-Methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 133053838
Esomeprazole Strontium Anhydrous
CID 11954521
magnesium bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole)
CID 171353719
Magnesium;5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide;hydrate
CID 18183616

Frequently Asked Questions

What is the IUPAC name of calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide)?
The IUPAC name of calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide) (CID 139062247) is calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide).
What is the SMILES notation for calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide)?
The canonical SMILES for calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide) is CO.CO.CO.CO.CO.COCCCOc1ccnc(C[S@@](=O)c2nc3cc4c(cc3[n-]2)OCC4)c1C.COCCCOc1ccnc(C[S@@](=O)c2nc3cc4c(cc3[n-]2)OCC4)c1C.[Ca+2].
What is the InChIKey of calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide)?
The InChIKey is NQKNLLFZKNSZFS-FVLQJITQSA-N. The full InChI is InChI=1S/2C20H22N3O4S.5CH4O.Ca/c2*1-13-17(21-6-4-18(13)26-8-3-7-25-2)12-28(24)20-22-15-10-14-5-9-27-19(14)11-16(15)23-20;5*1-2;/h2*4,6,10-11H,3,5,7-9,12H2,1-2H3;5*2H,1H3;/q2*-1;;;;;;+2/t2*28-;;;;;;/m11....../s1.
What are the key properties of calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide)?
calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide) has a molecular weight of 1001.25 g/mol, XLogP of 2.77, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide) is sourced from PubChem (CID 139062247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).