About 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide
4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide (PubChem CID 87580529) has the molecular formula C34H32BrN9O4
and a molecular weight of 710.59 g/mol. Its IUPAC name is 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide.
Molecular Properties
| Compound Name | 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide |
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| PubChem CID | 87580529 |
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| Molecular Formula | C34H32BrN9O4 |
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| Molecular Weight | 710.59 g/mol |
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| Exact Mass | 709.18 |
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| IUPAC Name | 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide |
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| SMILES | CCN(CCn1cc[n+](C)c1)c1ccc(/N=N/c2ccc(/C=N/N=C(c3ccc([N+](=O)[O-])cc3)c3ccc([N+](=O)[O-])cc3)cc2)cc1.[Br-] |
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| InChI | InChI=1S/C34H32N9O4.BrH/c1-3-41(23-22-40-21-20-39(2)25-40)31-18-12-30(13-19-31)37-36-29-10-4-26(5-11-29)24-35-38-34(27-6-14-32(15-7-27)42(44)45)28-8-16-33(17-9-28)43(46)47;/h4-21,24-25H,3,22-23H2,1-2H3;1H/q+1;/p-1/b35-24+,37-36+; |
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| InChIKey | CTSLASSEQCURDH-ISZYOMJHSA-M |
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| XLogP | 3.95 |
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| TPSA | 147.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 710.59 |
| LogP ≤ 5 | 3.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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Analyze 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide?
The IUPAC name of 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide (CID 87580529) is 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide.
What is the SMILES notation for 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide?
The canonical SMILES for 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide is CCN(CCn1cc[n+](C)c1)c1ccc(/N=N/c2ccc(/C=N/N=C(c3ccc([N+](=O)[O-])cc3)c3ccc([N+](=O)[O-])cc3)cc2)cc1.[Br-].
What is the InChIKey of 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide?
The InChIKey is CTSLASSEQCURDH-ISZYOMJHSA-M. The full InChI is InChI=1S/C34H32N9O4.BrH/c1-3-41(23-22-40-21-20-39(2)25-40)31-18-12-30(13-19-31)37-36-29-10-4-26(5-11-29)24-35-38-34(27-6-14-32(15-7-27)42(44)45)28-8-16-33(17-9-28)43(46)47;/h4-21,24-25H,3,22-23H2,1-2H3;1H/q+1;/p-1/b35-24+,37-36+;.
What are the key properties of 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide?
4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide has a molecular weight of 710.59 g/mol, XLogP of 3.95, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide is sourced from PubChem (CID 87580529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).