About 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol
3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol (PubChem CID 135138889) has the molecular formula C22H25N5O3
and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol.
Molecular Properties
| Compound Name | 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol |
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| PubChem CID | 135138889 |
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| Molecular Formula | C22H25N5O3 |
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| Molecular Weight | 407.47 g/mol |
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| Exact Mass | 407.20 |
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| IUPAC Name | 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol |
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| SMILES | [H]/N=C1\C=C(N)/C(=N/c2ccc(N(CCO)CCO)cc2)C=C1Nc1cccc(O)c1 |
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| InChI | InChI=1S/C22H25N5O3/c23-19-13-20(24)22(26-16-2-1-3-18(30)12-16)14-21(19)25-15-4-6-17(7-5-15)27(8-10-28)9-11-29/h1-7,12-14,24,26,28-30H,8-11,23H2/b24-20+,25-21+ |
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| InChIKey | INUPKLSTLBQILK-CTWPWMDCSA-N |
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| XLogP | 2.13 |
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| TPSA | 138.19 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 407.47 |
| LogP ≤ 5 | 2.13 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol?
The IUPAC name of 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol (CID 135138889) is 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol.
What is the SMILES notation for 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol?
The canonical SMILES for 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol is [H]/N=C1\C=C(N)/C(=N/c2ccc(N(CCO)CCO)cc2)C=C1Nc1cccc(O)c1.
What is the InChIKey of 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol?
The InChIKey is INUPKLSTLBQILK-CTWPWMDCSA-N. The full InChI is InChI=1S/C22H25N5O3/c23-19-13-20(24)22(26-16-2-1-3-18(30)12-16)14-21(19)25-15-4-6-17(7-5-15)27(8-10-28)9-11-29/h1-7,12-14,24,26,28-30H,8-11,23H2/b24-20+,25-21+.
What are the key properties of 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol?
3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol has a molecular weight of 407.47 g/mol, XLogP of 2.13, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol is sourced from PubChem (CID 135138889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).