About 4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine
4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine (PubChem CID 59502603) has the molecular formula C27H26N4
and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine.
Molecular Properties
| Compound Name | 4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine |
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| PubChem CID | 59502603 |
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| Molecular Formula | C27H26N4 |
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| Molecular Weight | 406.53 g/mol |
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| Exact Mass | 406.22 |
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| IUPAC Name | 4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine |
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| SMILES | CN=C1C=CC(=Nc2ccc(Nc3ccc(N(C)c4ccc(C)cc4)cc3)cc2)C=C1 |
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| InChI | InChI=1S/C27H26N4/c1-20-4-16-26(17-5-20)31(3)27-18-14-25(15-19-27)30-24-12-10-23(11-13-24)29-22-8-6-21(28-2)7-9-22/h4-19,30H,1-3H3/b28-21-,29-22+ |
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| InChIKey | UBXLVVQDKYXVMD-FJYRUYPUSA-N |
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| XLogP | 6.78 |
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| TPSA | 39.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 406.53 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine (CID 59502603) is 4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine is CN=C1C=CC(=Nc2ccc(Nc3ccc(N(C)c4ccc(C)cc4)cc3)cc2)C=C1.
What is the InChIKey of 4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine?
The InChIKey is UBXLVVQDKYXVMD-FJYRUYPUSA-N. The full InChI is InChI=1S/C27H26N4/c1-20-4-16-26(17-5-20)31(3)27-18-14-25(15-19-27)30-24-12-10-23(11-13-24)29-22-8-6-21(28-2)7-9-22/h4-19,30H,1-3H3/b28-21-,29-22+.
What are the key properties of 4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine?
4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine has a molecular weight of 406.53 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 59502603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).