2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide

C35H29N9O2 — CID 122193001

About 2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide

2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 122193001) has the molecular formula C35H29N9O2 and a molecular weight of 607.68 g/mol. Its IUPAC name is 2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide
• PubChem CID: 122193001
• Molecular Formula: C35H29N9O2
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.24
• IUPAC Name: 2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3ccc(OCc4cccc(COc5ccc(-c6nc7ccc(/C(N)=N/[H])cc7[nH]6)cc5)n4)cc3)[nH]c2c1
• InChI: InChI=1S/C35H29N9O2/c36-32(37)22-8-14-28-30(16-22)43-34(41-28)20-4-10-26(11-5-20)45-18-24-2-1-3-25(40-24)19-46-27-12-6-21(7-13-27)35-42-29-15-9-23(33(38)39)17-31(29)44-35/h1-17H,18-19H2,(H3,36,37)(H3,38,39)(H,41,43)(H,42,44)
• InChIKey: YFFNKZAHSSQXEE-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 188.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide?

The IUPAC name of 2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide (CID 122193001) is 2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide.

What is the SMILES notation for 2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide?

The canonical SMILES for 2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3ccc(OCc4cccc(COc5ccc(-c6nc7ccc(/C(N)=N/[H])cc7[nH]6)cc5)n4)cc3)[nH]c2c1.

What is the InChIKey of 2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide?

The InChIKey is YFFNKZAHSSQXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N9O2/c36-32(37)22-8-14-28-30(16-22)43-34(41-28)20-4-10-26(11-5-20)45-18-24-2-1-3-25(40-24)19-46-27-12-6-21(7-13-27)35-42-29-15-9-23(33(38)39)17-31(29)44-35/h1-17H,18-19H2,(H3,36,37)(H3,38,39)(H,41,43)(H,42,44).

What are the key properties of 2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide?

2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 607.68 g/mol, XLogP of 5.89, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 122193001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).