2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid

C17H14N6O2 — CID 54364382

IUPAC2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(C(=O)O)cccc4[nH]3)[nH]c2c1
InChIInChI=1S/C17H14N6O2/c18-16(19)8-4-5-10-12(6-8)22-13(20-10)7-14-21-11-3-1-2-9(17(24)25)15(11)23-14/h1-6H,7H2,(H3,18,19)(H,20,22)(H,21,23)(H,24,25)
InChIKeyUOTGALUOYNTRQJ-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.01
Rot. Bonds4

About 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid

2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 54364382) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID54364382
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(C(=O)O)cccc4[nH]3)[nH]c2c1
InChIInChI=1S/C17H14N6O2/c18-16(19)8-4-5-10-12(6-8)22-13(20-10)7-14-21-11-3-1-2-9(17(24)25)15(11)23-14/h1-6H,7H2,(H3,18,19)(H,20,22)(H,21,23)(H,24,25)
InChIKeyUOTGALUOYNTRQJ-UHFFFAOYSA-N
XLogP2.01
TPSA144.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid (CID 54364382) is 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid is [H]/N=C(\N)c1ccc2nc(Cc3nc4c(C(=O)O)cccc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is UOTGALUOYNTRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c18-16(19)8-4-5-10-12(6-8)22-13(20-10)7-14-21-11-3-1-2-9(17(24)25)15(11)23-14/h1-6H,7H2,(H3,18,19)(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 334.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 54364382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).