2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate

C19H16ClN5O5 — CID 139057812

IUPAC2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate
SMILESO.[O-][Cl+3]([O-])([O-])[O-].c1cc(-c2nc3ccccc3[nH]2)nc(-c2[nH]c3ccccc3[nH+]2)c1
InChIInChI=1S/C19H13N5.ClHO4.H2O/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19;2-1(3,4)5;/h1-11H,(H,21,22)(H,23,24);(H,2,3,4,5);1H2
InChIKeyPQPHFANRBVTAKQ-UHFFFAOYSA-N
MW429.82 g/mol
LogP-1.99
Rot. Bonds2

About 2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate

2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate (PubChem CID 139057812) has the molecular formula C19H16ClN5O5 and a molecular weight of 429.82 g/mol. Its IUPAC name is 2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate.

Molecular Properties

Compound Name2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate
PubChem CID139057812
Molecular FormulaC19H16ClN5O5
Molecular Weight429.82 g/mol
Exact Mass429.08
IUPAC Name2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate
SMILESO.[O-][Cl+3]([O-])([O-])[O-].c1cc(-c2nc3ccccc3[nH]2)nc(-c2[nH]c3ccccc3[nH+]2)c1
InChIInChI=1S/C19H13N5.ClHO4.H2O/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19;2-1(3,4)5;/h1-11H,(H,21,22)(H,23,24);(H,2,3,4,5);1H2
InChIKeyPQPHFANRBVTAKQ-UHFFFAOYSA-N
XLogP-1.99
TPSA195.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate?
The IUPAC name of 2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate (CID 139057812) is 2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate.
What is the SMILES notation for 2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate?
The canonical SMILES for 2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate is O.[O-][Cl+3]([O-])([O-])[O-].c1cc(-c2nc3ccccc3[nH]2)nc(-c2[nH]c3ccccc3[nH+]2)c1.
What is the InChIKey of 2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate?
The InChIKey is PQPHFANRBVTAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5.ClHO4.H2O/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19;2-1(3,4)5;/h1-11H,(H,21,22)(H,23,24);(H,2,3,4,5);1H2.
What are the key properties of 2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate?
2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate has a molecular weight of 429.82 g/mol, XLogP of -1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-benzimidazol-3-ium-2-yl)-2-pyridinyl]-1H-benzimidazole;perchlorate;hydrate is sourced from PubChem (CID 139057812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).