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

C21H24N3NaO4S — CID 59792425

IUPACsodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
SMILESCCC1(COc2ccnc(CS(=O)c3nc4ccccc4[n-]3)c2C)OCCCO1.[Na+]
InChIInChI=1S/C21H24N3O4S.Na/c1-3-21(27-11-6-12-28-21)14-26-19-9-10-22-18(15(19)2)13-29(25)20-23-16-7-4-5-8-17(16)24-20;/h4-5,7-10H,3,6,11-14H2,1-2H3;/q-1;+1
InChIKeyOOZUSCOUFVOQNC-UHFFFAOYSA-N
MW437.50 g/mol
LogP0.13
Rot. Bonds7

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

sodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide (PubChem CID 59792425) has the molecular formula C21H24N3NaO4S and a molecular weight of 437.50 g/mol. Its IUPAC name is sodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide.

Molecular Properties

Compound Namesodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
PubChem CID59792425
Molecular FormulaC21H24N3NaO4S
Molecular Weight437.50 g/mol
Exact Mass437.14
IUPAC Namesodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
SMILESCCC1(COc2ccnc(CS(=O)c3nc4ccccc4[n-]3)c2C)OCCCO1.[Na+]
InChIInChI=1S/C21H24N3O4S.Na/c1-3-21(27-11-6-12-28-21)14-26-19-9-10-22-18(15(19)2)13-29(25)20-23-16-7-4-5-8-17(16)24-20;/h4-5,7-10H,3,6,11-14H2,1-2H3;/q-1;+1
InChIKeyOOZUSCOUFVOQNC-UHFFFAOYSA-N
XLogP0.13
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The IUPAC name of sodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide (CID 59792425) is sodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide.
What is the SMILES notation for sodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The canonical SMILES for sodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide is CCC1(COc2ccnc(CS(=O)c3nc4ccccc4[n-]3)c2C)OCCCO1.[Na+].
What is the InChIKey of sodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The InChIKey is OOZUSCOUFVOQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N3O4S.Na/c1-3-21(27-11-6-12-28-21)14-26-19-9-10-22-18(15(19)2)13-29(25)20-23-16-7-4-5-8-17(16)24-20;/h4-5,7-10H,3,6,11-14H2,1-2H3;/q-1;+1.
What are the key properties of sodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
sodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide has a molecular weight of 437.50 g/mol, XLogP of 0.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide is sourced from PubChem (CID 59792425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).