bis(1H-benzimidazol-3-ium-2-amine);phthalate

C22H20N6O4 — CID 139147485

IUPACbis(1H-benzimidazol-3-ium-2-amine);phthalate
SMILESNc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C7H7N3/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12);2*1-4H,(H3,8,9,10)
InChIKeyQXNGYNIJTRBTLX-UHFFFAOYSA-N
MW432.44 g/mol
LogP-0.46
Rot. Bonds2

About bis(1H-benzimidazol-3-ium-2-amine);phthalate

bis(1H-benzimidazol-3-ium-2-amine);phthalate (PubChem CID 139147485) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is bis(1H-benzimidazol-3-ium-2-amine);phthalate.

Molecular Properties

Compound Namebis(1H-benzimidazol-3-ium-2-amine);phthalate
PubChem CID139147485
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Namebis(1H-benzimidazol-3-ium-2-amine);phthalate
SMILESNc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C7H7N3/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12);2*1-4H,(H3,8,9,10)
InChIKeyQXNGYNIJTRBTLX-UHFFFAOYSA-N
XLogP-0.46
TPSA192.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1H-benzimidazol-3-ium-2-amine);phthalate?
The IUPAC name of bis(1H-benzimidazol-3-ium-2-amine);phthalate (CID 139147485) is bis(1H-benzimidazol-3-ium-2-amine);phthalate.
What is the SMILES notation for bis(1H-benzimidazol-3-ium-2-amine);phthalate?
The canonical SMILES for bis(1H-benzimidazol-3-ium-2-amine);phthalate is Nc1[nH]c2ccccc2[nH+]1.Nc1[nH]c2ccccc2[nH+]1.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of bis(1H-benzimidazol-3-ium-2-amine);phthalate?
The InChIKey is QXNGYNIJTRBTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C7H7N3/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12);2*1-4H,(H3,8,9,10).
What are the key properties of bis(1H-benzimidazol-3-ium-2-amine);phthalate?
bis(1H-benzimidazol-3-ium-2-amine);phthalate has a molecular weight of 432.44 g/mol, XLogP of -0.46, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-benzimidazol-3-ium-2-amine);phthalate is sourced from PubChem (CID 139147485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).