About N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide
N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide (PubChem CID 44586420) has the molecular formula C34H38Br2N4O2+2
and a molecular weight of 694.51 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide.
Molecular Properties
| Compound Name | N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide |
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| PubChem CID | 44586420 |
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| Molecular Formula | C34H38Br2N4O2+2 |
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| Molecular Weight | 694.51 g/mol |
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| Exact Mass | 692.14 |
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| IUPAC Name | N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide |
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| SMILES | O=C(Nc1ccc(Br)cc1)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(=O)Nc3ccc(Br)cc3)cc2)cc1 |
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| InChI | InChI=1S/C34H36Br2N4O2/c35-29-9-13-31(14-10-29)37-33(41)27-17-23-39(24-18-27)21-7-5-3-1-2-4-6-8-22-40-25-19-28(20-26-40)34(42)38-32-15-11-30(36)12-16-32/h9-20,23-26H,1-8,21-22H2/p+2 |
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| InChIKey | CHSNIRGZKLFKAI-UHFFFAOYSA-P |
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| XLogP | 8.11 |
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| TPSA | 65.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 694.51 |
| LogP ≤ 5 | 8.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide (CID 44586420) is N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide is O=C(Nc1ccc(Br)cc1)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(=O)Nc3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide?
The InChIKey is CHSNIRGZKLFKAI-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H36Br2N4O2/c35-29-9-13-31(14-10-29)37-33(41)27-17-23-39(24-18-27)21-7-5-3-1-2-4-6-8-22-40-25-19-28(20-26-40)34(42)38-32-15-11-30(36)12-16-32/h9-20,23-26H,1-8,21-22H2/p+2.
What are the key properties of N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide?
N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide has a molecular weight of 694.51 g/mol, XLogP of 8.11, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 44586420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).