About sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide
sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide (PubChem CID 159641177) has the molecular formula C41H39N5NaO3S+
and a molecular weight of 704.85 g/mol. Its IUPAC name is sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide.
Molecular Properties
| Compound Name | sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide |
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| PubChem CID | 159641177 |
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| Molecular Formula | C41H39N5NaO3S+ |
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| Molecular Weight | 704.85 g/mol |
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| Exact Mass | 704.27 |
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| IUPAC Name | sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide |
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| SMILES | CCN(CC)c1[c-]cc(Nc2cc3c(nc4ccc(N(CC)Cc5ccccc5)cc4[n+]3-c3ccccc3)c3ccccc23)cc1.O=S(=O)=O.[Na+] |
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| InChI | InChI=1S/C41H38N5.Na.O3S/c1-4-44(5-2)32-23-21-31(22-24-32)42-38-28-40-41(36-20-14-13-19-35(36)38)43-37-26-25-34(45(6-3)29-30-15-9-7-10-16-30)27-39(37)46(40)33-17-11-8-12-18-33;;1-4(2)3/h7-23,25-28H,4-6,29H2,1-3H3;;/q-1;+1;/p+1 |
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| InChIKey | IAIIRBFIGYMZDF-UHFFFAOYSA-O |
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| XLogP | 5.23 |
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| TPSA | 86.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 704.85 |
| LogP ≤ 5 | 5.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Analyze sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide with MolForge
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Frequently Asked Questions
What is the IUPAC name of sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide?
The IUPAC name of sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide (CID 159641177) is sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide.
What is the SMILES notation for sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide?
The canonical SMILES for sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide is CCN(CC)c1[c-]cc(Nc2cc3c(nc4ccc(N(CC)Cc5ccccc5)cc4[n+]3-c3ccccc3)c3ccccc23)cc1.O=S(=O)=O.[Na+].
What is the InChIKey of sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide?
The InChIKey is IAIIRBFIGYMZDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H38N5.Na.O3S/c1-4-44(5-2)32-23-21-31(22-24-32)42-38-28-40-41(36-20-14-13-19-35(36)38)43-37-26-25-34(45(6-3)29-30-15-9-7-10-16-30)27-39(37)46(40)33-17-11-8-12-18-33;;1-4(2)3/h7-23,25-28H,4-6,29H2,1-3H3;;/q-1;+1;/p+1.
What are the key properties of sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide?
sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide has a molecular weight of 704.85 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide is sourced from PubChem (CID 159641177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).