sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide

C23H26N3NaO4S — CID 59792535

IUPACsodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
SMILESCc1c(OC[C@H]2COC3(CCCCC3)O2)ccnc1CS(=O)c1nc2ccccc2[n-]1.[Na+]
InChIInChI=1S/C23H26N3O4S.Na/c1-16-20(15-31(27)22-25-18-7-3-4-8-19(18)26-22)24-12-9-21(16)28-13-17-14-29-23(30-17)10-5-2-6-11-23;/h3-4,7-9,12,17H,2,5-6,10-11,13-15H2,1H3;/q-1;+1/t17-,31?;/m0./s1
InChIKeyGQPSNPCGKCIXAH-ANFVXPSESA-N
MW463.54 g/mol
LogP0.66
Rot. Bonds6

About sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide

sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide (PubChem CID 59792535) has the molecular formula C23H26N3NaO4S and a molecular weight of 463.54 g/mol. Its IUPAC name is sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide.

Molecular Properties

Compound Namesodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
PubChem CID59792535
Molecular FormulaC23H26N3NaO4S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC Namesodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
SMILESCc1c(OC[C@H]2COC3(CCCCC3)O2)ccnc1CS(=O)c1nc2ccccc2[n-]1.[Na+]
InChIInChI=1S/C23H26N3O4S.Na/c1-16-20(15-31(27)22-25-18-7-3-4-8-19(18)26-22)24-12-9-21(16)28-13-17-14-29-23(30-17)10-5-2-6-11-23;/h3-4,7-9,12,17H,2,5-6,10-11,13-15H2,1H3;/q-1;+1/t17-,31?;/m0./s1
InChIKeyGQPSNPCGKCIXAH-ANFVXPSESA-N
XLogP0.66
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The IUPAC name of sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide (CID 59792535) is sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide.
What is the SMILES notation for sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The canonical SMILES for sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide is Cc1c(OC[C@H]2COC3(CCCCC3)O2)ccnc1CS(=O)c1nc2ccccc2[n-]1.[Na+].
What is the InChIKey of sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The InChIKey is GQPSNPCGKCIXAH-ANFVXPSESA-N. The full InChI is InChI=1S/C23H26N3O4S.Na/c1-16-20(15-31(27)22-25-18-7-3-4-8-19(18)26-22)24-12-9-21(16)28-13-17-14-29-23(30-17)10-5-2-6-11-23;/h3-4,7-9,12,17H,2,5-6,10-11,13-15H2,1H3;/q-1;+1/t17-,31?;/m0./s1.
What are the key properties of sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide has a molecular weight of 463.54 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide is sourced from PubChem (CID 59792535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).