sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

C23H28N3NaO6S — CID 173017431

IUPACsodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCc1c(OCCC2(C)OCC3(CO2)OCCO3)ccnc1CS(=O)c1nc2ccccc2[nH]1.[H-].[Na+]
InChIInChI=1S/C23H27N3O6S.Na.H/c1-16-19(13-33(27)21-25-17-5-3-4-6-18(17)26-21)24-9-7-20(16)28-10-8-22(2)31-14-23(15-32-22)29-11-12-30-23;;/h3-7,9H,8,10-15H2,1-2H3,(H,25,26);;/q;+1;-1
InChIKeyXBPPQKBNELOKSV-UHFFFAOYSA-N
MW497.55 g/mol
LogP-0.03
Rot. Bonds7

About sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (PubChem CID 173017431) has the molecular formula C23H28N3NaO6S and a molecular weight of 497.55 g/mol. Its IUPAC name is sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Namesodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
PubChem CID173017431
Molecular FormulaC23H28N3NaO6S
Molecular Weight497.55 g/mol
Exact Mass497.16
IUPAC Namesodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCc1c(OCCC2(C)OCC3(CO2)OCCO3)ccnc1CS(=O)c1nc2ccccc2[nH]1.[H-].[Na+]
InChIInChI=1S/C23H27N3O6S.Na.H/c1-16-19(13-33(27)21-25-17-5-3-4-6-18(17)26-21)24-9-7-20(16)28-10-8-22(2)31-14-23(15-32-22)29-11-12-30-23;;/h3-7,9H,8,10-15H2,1-2H3,(H,25,26);;/q;+1;-1
InChIKeyXBPPQKBNELOKSV-UHFFFAOYSA-N
XLogP-0.03
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The IUPAC name of sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (CID 173017431) is sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is Cc1c(OCCC2(C)OCC3(CO2)OCCO3)ccnc1CS(=O)c1nc2ccccc2[nH]1.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The InChIKey is XBPPQKBNELOKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S.Na.H/c1-16-19(13-33(27)21-25-17-5-3-4-6-18(17)26-21)24-9-7-20(16)28-10-8-22(2)31-14-23(15-32-22)29-11-12-30-23;;/h3-7,9H,8,10-15H2,1-2H3,(H,25,26);;/q;+1;-1.
What are the key properties of sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 497.55 g/mol, XLogP of -0.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 173017431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).