sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide

C22H26N3NaO4S — CID 59792397

IUPACsodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
SMILESCCC1(CC)OCC(COc2ccnc(CS(=O)c3nc4ccccc4[n-]3)c2C)O1.[Na+]
InChIInChI=1S/C22H26N3O4S.Na/c1-4-22(5-2)28-13-16(29-22)12-27-20-10-11-23-19(15(20)3)14-30(26)21-24-17-8-6-7-9-18(17)25-21;/h6-11,16H,4-5,12-14H2,1-3H3;/q-1;+1
InChIKeyIISGKNKHDXRLPF-UHFFFAOYSA-N
MW451.52 g/mol
LogP0.52
Rot. Bonds8

About sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide

sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide (PubChem CID 59792397) has the molecular formula C22H26N3NaO4S and a molecular weight of 451.52 g/mol. Its IUPAC name is sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide.

Molecular Properties

Compound Namesodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
PubChem CID59792397
Molecular FormulaC22H26N3NaO4S
Molecular Weight451.52 g/mol
Exact Mass451.15
IUPAC Namesodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
SMILESCCC1(CC)OCC(COc2ccnc(CS(=O)c3nc4ccccc4[n-]3)c2C)O1.[Na+]
InChIInChI=1S/C22H26N3O4S.Na/c1-4-22(5-2)28-13-16(29-22)12-27-20-10-11-23-19(15(20)3)14-30(26)21-24-17-8-6-7-9-18(17)25-21;/h6-11,16H,4-5,12-14H2,1-3H3;/q-1;+1
InChIKeyIISGKNKHDXRLPF-UHFFFAOYSA-N
XLogP0.52
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
CID 59792425
potassium 2-[[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
CID 23672368
cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
CID 159760250
2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 59792471
sodium;2-[[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-fluoro-1H-benzimidazole;hydride
CID 173017449
sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173017485
1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
CID 163583884
2-[[3-methyl-4-[2-(1,4,8-trioxaspiro[4.5]decan-3-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 24882995
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-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173017534
2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt
CID 66776486

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The IUPAC name of sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide (CID 59792397) is sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide.
What is the SMILES notation for sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The canonical SMILES for sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide is CCC1(CC)OCC(COc2ccnc(CS(=O)c3nc4ccccc4[n-]3)c2C)O1.[Na+].
What is the InChIKey of sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The InChIKey is IISGKNKHDXRLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N3O4S.Na/c1-4-22(5-2)28-13-16(29-22)12-27-20-10-11-23-19(15(20)3)14-30(26)21-24-17-8-6-7-9-18(17)25-21;/h6-11,16H,4-5,12-14H2,1-3H3;/q-1;+1.
What are the key properties of sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide has a molecular weight of 451.52 g/mol, XLogP of 0.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide is sourced from PubChem (CID 59792397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).