About 2-[5-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-4-methylthiophen-2-yl]-1-methylbenzimidazole-5-carboximidamide
2-[5-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-4-methylthiophen-2-yl]-1-methylbenzimidazole-5-carboximidamide (PubChem CID 156529096) has the molecular formula C31H32N6O2S
and a molecular weight of 552.70 g/mol. Its IUPAC name is 2-[5-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-4-methylthiophen-2-yl]-1-methylbenzimidazole-5-carboximidamide.
Molecular Properties
| Compound Name | 2-[5-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-4-methylthiophen-2-yl]-1-methylbenzimidazole-5-carboximidamide |
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| PubChem CID | 156529096 |
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| Molecular Formula | C31H32N6O2S |
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| Molecular Weight | 552.70 g/mol |
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| Exact Mass | 552.23 |
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| IUPAC Name | 2-[5-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-4-methylthiophen-2-yl]-1-methylbenzimidazole-5-carboximidamide |
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| SMILES | [H]/N=C(\N)c1ccc(OCCCCOc2ccc(-c3sc(-c4nc5cc(/C(N)=N/[H])ccc5n4C)cc3C)cc2)cc1 |
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| InChI | InChI=1S/C31H32N6O2S/c1-19-17-27(31-36-25-18-22(30(34)35)9-14-26(25)37(31)2)40-28(19)20-5-10-23(11-6-20)38-15-3-4-16-39-24-12-7-21(8-13-24)29(32)33/h5-14,17-18H,3-4,15-16H2,1-2H3,(H3,32,33)(H3,34,35) |
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| InChIKey | IYHYDUWVTPXAMT-UHFFFAOYSA-N |
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| XLogP | 6.08 |
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| TPSA | 136.02 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.70 |
| LogP ≤ 5 | 6.08 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-4-methylthiophen-2-yl]-1-methylbenzimidazole-5-carboximidamide?
The IUPAC name of 2-[5-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-4-methylthiophen-2-yl]-1-methylbenzimidazole-5-carboximidamide (CID 156529096) is 2-[5-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-4-methylthiophen-2-yl]-1-methylbenzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[5-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-4-methylthiophen-2-yl]-1-methylbenzimidazole-5-carboximidamide?
The canonical SMILES for 2-[5-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-4-methylthiophen-2-yl]-1-methylbenzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc(OCCCCOc2ccc(-c3sc(-c4nc5cc(/C(N)=N/[H])ccc5n4C)cc3C)cc2)cc1.
What is the InChIKey of 2-[5-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-4-methylthiophen-2-yl]-1-methylbenzimidazole-5-carboximidamide?
The InChIKey is IYHYDUWVTPXAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2S/c1-19-17-27(31-36-25-18-22(30(34)35)9-14-26(25)37(31)2)40-28(19)20-5-10-23(11-6-20)38-15-3-4-16-39-24-12-7-21(8-13-24)29(32)33/h5-14,17-18H,3-4,15-16H2,1-2H3,(H3,32,33)(H3,34,35).
What are the key properties of 2-[5-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-4-methylthiophen-2-yl]-1-methylbenzimidazole-5-carboximidamide?
2-[5-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-4-methylthiophen-2-yl]-1-methylbenzimidazole-5-carboximidamide has a molecular weight of 552.70 g/mol, XLogP of 6.08, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-4-methylthiophen-2-yl]-1-methylbenzimidazole-5-carboximidamide is sourced from PubChem (CID 156529096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).