About 2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol
2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol (PubChem CID 139547090) has the molecular formula C56H90N8O4
and a molecular weight of 939.39 g/mol. Its IUPAC name is 2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol.
Molecular Properties
| Compound Name | 2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol |
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| PubChem CID | 139547090 |
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| Molecular Formula | C56H90N8O4 |
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| Molecular Weight | 939.39 g/mol |
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| Exact Mass | 938.71 |
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| IUPAC Name | 2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol |
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| SMILES | CC(C)(C)c1ccc(O)c(CN(CN)CCCCCCCCN(CN)Cc2cc(-c3ccc(O)c(CN(CN)CCCCCCCCN(CN)Cc4cc(C(C)(C)C)ccc4O)c3)ccc2O)c1 |
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| InChI | InChI=1S/C56H90N8O4/c1-55(2,3)49-21-25-53(67)47(33-49)37-63(41-59)29-17-13-9-7-11-15-27-61(39-57)35-45-31-43(19-23-51(45)65)44-20-24-52(66)46(32-44)36-62(40-58)28-16-12-8-10-14-18-30-64(42-60)38-48-34-50(56(4,5)6)22-26-54(48)68/h19-26,31-34,65-68H,7-18,27-30,35-42,57-60H2,1-6H3 |
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| InChIKey | JLKZJJGABHFLRO-UHFFFAOYSA-N |
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| XLogP | 9.73 |
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| TPSA | 197.96 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 31 |
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| Heavy Atoms | 68 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
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| MW ≤ 500 | 939.39 |
| LogP ≤ 5 | 9.73 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Analyze 2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol?
The IUPAC name of 2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol (CID 139547090) is 2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol.
What is the SMILES notation for 2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol?
The canonical SMILES for 2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol is CC(C)(C)c1ccc(O)c(CN(CN)CCCCCCCCN(CN)Cc2cc(-c3ccc(O)c(CN(CN)CCCCCCCCN(CN)Cc4cc(C(C)(C)C)ccc4O)c3)ccc2O)c1.
What is the InChIKey of 2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol?
The InChIKey is JLKZJJGABHFLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H90N8O4/c1-55(2,3)49-21-25-53(67)47(33-49)37-63(41-59)29-17-13-9-7-11-15-27-61(39-57)35-45-31-43(19-23-51(45)65)44-20-24-52(66)46(32-44)36-62(40-58)28-16-12-8-10-14-18-30-64(42-60)38-48-34-50(56(4,5)6)22-26-54(48)68/h19-26,31-34,65-68H,7-18,27-30,35-42,57-60H2,1-6H3.
What are the key properties of 2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol?
2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol has a molecular weight of 939.39 g/mol, XLogP of 9.73, 31 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol is sourced from PubChem (CID 139547090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).