About trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium (PubChem CID 66733660) has the molecular formula C44H48N6O2+2
and a molecular weight of 692.91 g/mol. Its IUPAC name is trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium.
Molecular Properties
| Compound Name | trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium |
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| PubChem CID | 66733660 |
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| Molecular Formula | C44H48N6O2+2 |
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| Molecular Weight | 692.91 g/mol |
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| Exact Mass | 692.38 |
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| IUPAC Name | trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium |
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| SMILES | C[N+](C)(C)CCCOc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(OCCC[N+](C)(C)C)cc3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc1 |
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| InChI | InChI=1S/C44H48N6O2/c1-49(2,3)25-7-27-51-37-17-9-31(10-18-37)43-39-21-13-33(45-39)29-35-15-23-41(47-35)44(42-24-16-36(48-42)30-34-14-22-40(43)46-34)32-11-19-38(20-12-32)52-28-8-26-50(4,5)6/h9-24,29-30H,7-8,25-28H2,1-6H3/q+2/b33-29-,34-30-,35-29-,36-30-,43-39-,43-40-,44-41-,44-42- |
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| InChIKey | ISGQPDVTDHSHIN-OPFFBBNOSA-N |
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| XLogP | 7.58 |
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| TPSA | 67.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 692.91 |
| LogP ≤ 5 | 7.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium?
The IUPAC name of trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium (CID 66733660) is trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium?
The canonical SMILES for trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium is C[N+](C)(C)CCCOc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(OCCC[N+](C)(C)C)cc3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc1.
What is the InChIKey of trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium?
The InChIKey is ISGQPDVTDHSHIN-OPFFBBNOSA-N. The full InChI is InChI=1S/C44H48N6O2/c1-49(2,3)25-7-27-51-37-17-9-31(10-18-37)43-39-21-13-33(45-39)29-35-15-23-41(47-35)44(42-24-16-36(48-42)30-34-14-22-40(43)46-34)32-11-19-38(20-12-32)52-28-8-26-50(4,5)6/h9-24,29-30H,7-8,25-28H2,1-6H3/q+2/b33-29-,34-30-,35-29-,36-30-,43-39-,43-40-,44-41-,44-42-.
What are the key properties of trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium?
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium has a molecular weight of 692.91 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium is sourced from PubChem (CID 66733660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).