lithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid

C27H24LiN5O3 — CID 174769855

IUPAClithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid
SMILESO=C(O)c1ccccc1.[CH2-]n1nc(-c2cccc(Cn3c(N)nc4ccccc43)c2)c(C)cc1=O.[Li+]
InChIInChI=1S/C20H18N5O.C7H6O2.Li/c1-13-10-18(26)24(2)23-19(13)15-7-5-6-14(11-15)12-25-17-9-4-3-8-16(17)22-20(25)21;8-7(9)6-4-2-1-3-5-6;/h3-11H,2,12H2,1H3,(H2,21,22);1-5H,(H,8,9);/q-1;;+1
InChIKeyODCZESQVXUDFEZ-UHFFFAOYSA-N
MW473.46 g/mol
LogP1.23
Rot. Bonds4

About lithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid

lithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid (PubChem CID 174769855) has the molecular formula C27H24LiN5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is lithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid.

Molecular Properties

Compound Namelithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid
PubChem CID174769855
Molecular FormulaC27H24LiN5O3
Molecular Weight473.46 g/mol
Exact Mass473.20
IUPAC Namelithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid
SMILESO=C(O)c1ccccc1.[CH2-]n1nc(-c2cccc(Cn3c(N)nc4ccccc43)c2)c(C)cc1=O.[Li+]
InChIInChI=1S/C20H18N5O.C7H6O2.Li/c1-13-10-18(26)24(2)23-19(13)15-7-5-6-14(11-15)12-25-17-9-4-3-8-16(17)22-20(25)21;8-7(9)6-4-2-1-3-5-6;/h3-11H,2,12H2,1H3,(H2,21,22);1-5H,(H,8,9);/q-1;;+1
InChIKeyODCZESQVXUDFEZ-UHFFFAOYSA-N
XLogP1.23
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949
2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one
CID 129155802
3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 118600049
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 90332722
3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid
CID 82359443
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144581
3-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]benzamide
CID 71942268
1-[4-[3-(1-benzylbenzimidazol-2-yl)benzoyl]piperazin-1-yl]ethanone
CID 90040069
3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid
CID 70881430
1-[(3-bromophenyl)methyl]-2-phenylbenzimidazole
CID 17000494

Frequently Asked Questions

What is the IUPAC name of lithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid?
The IUPAC name of lithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid (CID 174769855) is lithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid.
What is the SMILES notation for lithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid?
The canonical SMILES for lithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid is O=C(O)c1ccccc1.[CH2-]n1nc(-c2cccc(Cn3c(N)nc4ccccc43)c2)c(C)cc1=O.[Li+].
What is the InChIKey of lithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid?
The InChIKey is ODCZESQVXUDFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N5O.C7H6O2.Li/c1-13-10-18(26)24(2)23-19(13)15-7-5-6-14(11-15)12-25-17-9-4-3-8-16(17)22-20(25)21;8-7(9)6-4-2-1-3-5-6;/h3-11H,2,12H2,1H3,(H2,21,22);1-5H,(H,8,9);/q-1;;+1.
What are the key properties of lithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid?
lithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid has a molecular weight of 473.46 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]-2-methanidyl-5-methylpyridazin-3-one;benzoic acid is sourced from PubChem (CID 174769855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).