sodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide

C22H26N3NaO4S — CID 23680578

IUPACsodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
SMILESCc1cnc(C[S@@](=O)c2nc3ccccc3[n-]2)c(C)c1OCC1COC(C)(C)OC1.[Na+]
InChIInChI=1S/C22H26N3O4S.Na/c1-14-9-23-19(13-30(26)21-24-17-7-5-6-8-18(17)25-21)15(2)20(14)27-10-16-11-28-22(3,4)29-12-16;/h5-9,16H,10-13H2,1-4H3;/q-1;+1/t30-;/m1./s1
InChIKeyHXDOUUHARCBYLF-VNUFCWELSA-N
MW451.52 g/mol
LogP0.29
Rot. Bonds6

About sodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide

sodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide (PubChem CID 23680578) has the molecular formula C22H26N3NaO4S and a molecular weight of 451.52 g/mol. Its IUPAC name is sodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide.

Molecular Properties

Compound Namesodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
PubChem CID23680578
Molecular FormulaC22H26N3NaO4S
Molecular Weight451.52 g/mol
Exact Mass451.15
IUPAC Namesodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
SMILESCc1cnc(C[S@@](=O)c2nc3ccccc3[n-]2)c(C)c1OCC1COC(C)(C)OC1.[Na+]
InChIInChI=1S/C22H26N3O4S.Na/c1-14-9-23-19(13-30(26)21-24-17-7-5-6-8-18(17)25-21)15(2)20(14)27-10-16-11-28-22(3,4)29-12-16;/h5-9,16H,10-13H2,1-4H3;/q-1;+1/t30-;/m1./s1
InChIKeyHXDOUUHARCBYLF-VNUFCWELSA-N
XLogP0.29
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The IUPAC name of sodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide (CID 23680578) is sodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide.
What is the SMILES notation for sodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The canonical SMILES for sodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide is Cc1cnc(C[S@@](=O)c2nc3ccccc3[n-]2)c(C)c1OCC1COC(C)(C)OC1.[Na+].
What is the InChIKey of sodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The InChIKey is HXDOUUHARCBYLF-VNUFCWELSA-N. The full InChI is InChI=1S/C22H26N3O4S.Na/c1-14-9-23-19(13-30(26)21-24-17-7-5-6-8-18(17)25-21)15(2)20(14)27-10-16-11-28-22(3,4)29-12-16;/h5-9,16H,10-13H2,1-4H3;/q-1;+1/t30-;/m1./s1.
What are the key properties of sodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
sodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide has a molecular weight of 451.52 g/mol, XLogP of 0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide is sourced from PubChem (CID 23680578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).