2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole

C23H30N3O4S+ — CID 143602895

IUPAC2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
SMILESCOc1c[nH+]ccc1S(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C23H29N3O4S/c1-23(2,3)22-25-18-13-17(31(27,28)21-7-10-24-14-20(21)29-4)5-6-19(18)26(22)15-16-8-11-30-12-9-16/h5-7,10,13-14,16H,8-9,11-12,15H2,1-4H3/p+1
InChIKeyBGLQYTUZCXKINC-UHFFFAOYSA-O
MW444.58 g/mol
LogP3.42
Rot. Bonds5

About 2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole

2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole (PubChem CID 143602895) has the molecular formula C23H30N3O4S+ and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
PubChem CID143602895
Molecular FormulaC23H30N3O4S+
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC Name2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
SMILESCOc1c[nH+]ccc1S(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C23H29N3O4S/c1-23(2,3)22-25-18-13-17(31(27,28)21-7-10-24-14-20(21)29-4)5-6-19(18)26(22)15-16-8-11-30-12-9-16/h5-7,10,13-14,16H,8-9,11-12,15H2,1-4H3/p+1
InChIKeyBGLQYTUZCXKINC-UHFFFAOYSA-O
XLogP3.42
TPSA84.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole?
The IUPAC name of 2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole (CID 143602895) is 2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole is COc1c[nH+]ccc1S(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1.
What is the InChIKey of 2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole?
The InChIKey is BGLQYTUZCXKINC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O4S/c1-23(2,3)22-25-18-13-17(31(27,28)21-7-10-24-14-20(21)29-4)5-6-19(18)26(22)15-16-8-11-30-12-9-16/h5-7,10,13-14,16H,8-9,11-12,15H2,1-4H3/p+1.
What are the key properties of 2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole?
2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole has a molecular weight of 444.58 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole is sourced from PubChem (CID 143602895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).