2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium

C22H22N5O+ — CID 135559095

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)[nH]c2c1
InChIInChI=1S/C22H21N5O/c23-9-8-13-10-16(14-4-2-1-3-5-14)20(28)17(11-13)22-26-18-7-6-15(21(24)25)12-19(18)27-22/h1-7,10-12,28H,8-9,23H2,(H3,24,25)(H,26,27)/p+1
InChIKeyYYUZFCLHOQHMPT-UHFFFAOYSA-O
MW372.45 g/mol
LogP2.67
Rot. Bonds5

About 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium (PubChem CID 135559095) has the molecular formula C22H22N5O+ and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium
PubChem CID135559095
Molecular FormulaC22H22N5O+
Molecular Weight372.45 g/mol
Exact Mass372.18
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)[nH]c2c1
InChIInChI=1S/C22H21N5O/c23-9-8-13-10-16(14-4-2-1-3-5-14)20(28)17(11-13)22-26-18-7-6-15(21(24)25)12-19(18)27-22/h1-7,10-12,28H,8-9,23H2,(H3,24,25)(H,26,27)/p+1
InChIKeyYYUZFCLHOQHMPT-UHFFFAOYSA-O
XLogP2.67
TPSA126.42 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium (CID 135559095) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium is [H]/N=C(\N)c1ccc2nc(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium?
The InChIKey is YYUZFCLHOQHMPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N5O/c23-9-8-13-10-16(14-4-2-1-3-5-14)20(28)17(11-13)22-26-18-7-6-15(21(24)25)12-19(18)27-22/h1-7,10-12,28H,8-9,23H2,(H3,24,25)(H,26,27)/p+1.
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium has a molecular weight of 372.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]ethylazanium is sourced from PubChem (CID 135559095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).