1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol

C18H18N4O4 — CID 24870562

IUPAC1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol
SMILESOC(C1=NC2C=CC=CC2=N1)C(O)C(O)C(O)C1=NC2C=CC=CC2=N1
InChIInChI=1S/C18H18N4O4/c23-13(15(25)17-19-9-5-1-2-6-10(9)20-17)14(24)16(26)18-21-11-7-3-4-8-12(11)22-18/h1-9,11,13-16,23-26H
InChIKeyKFKRZERSASAQSA-UHFFFAOYSA-N
MW354.37 g/mol
LogP-0.87
Rot. Bonds5

About 1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol

1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol (PubChem CID 24870562) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol
PubChem CID24870562
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol
SMILESOC(C1=NC2C=CC=CC2=N1)C(O)C(O)C(O)C1=NC2C=CC=CC2=N1
InChIInChI=1S/C18H18N4O4/c23-13(15(25)17-19-9-5-1-2-6-10(9)20-17)14(24)16(26)18-21-11-7-3-4-8-12(11)22-18/h1-9,11,13-16,23-26H
InChIKeyKFKRZERSASAQSA-UHFFFAOYSA-N
XLogP-0.87
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The IUPAC name of 1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol (CID 24870562) is 1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol.
What is the SMILES notation for 1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The canonical SMILES for 1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol is OC(C1=NC2C=CC=CC2=N1)C(O)C(O)C(O)C1=NC2C=CC=CC2=N1.
What is the InChIKey of 1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
The InChIKey is KFKRZERSASAQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c23-13(15(25)17-19-9-5-1-2-6-10(9)20-17)14(24)16(26)18-21-11-7-3-4-8-12(11)22-18/h1-9,11,13-16,23-26H.
What are the key properties of 1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol?
1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol has a molecular weight of 354.37 g/mol, XLogP of -0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol is sourced from PubChem (CID 24870562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).