sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

C22H28N3NaO5S — CID 173017429

IUPACsodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCOCC1(CCOc2ccnc(CS(=O)c3nc4ccccc4[nH]3)c2C)OCCCO1.[H-].[Na+]
InChIInChI=1S/C22H27N3O5S.Na.H/c1-16-19(14-31(26)21-24-17-6-3-4-7-18(17)25-21)23-10-8-20(16)28-13-9-22(15-27-2)29-11-5-12-30-22;;/h3-4,6-8,10H,5,9,11-15H2,1-2H3,(H,24,25);;/q;+1;-1
InChIKeyLHVTUMBKYGHBAW-UHFFFAOYSA-N
MW469.54 g/mol
LogP0.24
Rot. Bonds9

About sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (PubChem CID 173017429) has the molecular formula C22H28N3NaO5S and a molecular weight of 469.54 g/mol. Its IUPAC name is sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Namesodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
PubChem CID173017429
Molecular FormulaC22H28N3NaO5S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Namesodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCOCC1(CCOc2ccnc(CS(=O)c3nc4ccccc4[nH]3)c2C)OCCCO1.[H-].[Na+]
InChIInChI=1S/C22H27N3O5S.Na.H/c1-16-19(14-31(26)21-24-17-6-3-4-7-18(17)25-21)23-10-8-20(16)28-13-9-22(15-27-2)29-11-5-12-30-22;;/h3-4,6-8,10H,5,9,11-15H2,1-2H3,(H,24,25);;/q;+1;-1
InChIKeyLHVTUMBKYGHBAW-UHFFFAOYSA-N
XLogP0.24
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The IUPAC name of sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (CID 173017429) is sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is COCC1(CCOc2ccnc(CS(=O)c3nc4ccccc4[nH]3)c2C)OCCCO1.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The InChIKey is LHVTUMBKYGHBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S.Na.H/c1-16-19(14-31(26)21-24-17-6-3-4-7-18(17)25-21)23-10-8-20(16)28-13-9-22(15-27-2)29-11-5-12-30-22;;/h3-4,6-8,10H,5,9,11-15H2,1-2H3,(H,24,25);;/q;+1;-1.
What are the key properties of sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 469.54 g/mol, XLogP of 0.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 173017429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).