About 6-[9-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)nonyl]benzo[i]phenanthridin-6-ium-12-amine bromide
6-[9-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)nonyl]benzo[i]phenanthridin-6-ium-12-amine bromide (PubChem CID 54602190) has the molecular formula C43H42BrN4+
and a molecular weight of 694.74 g/mol. Its IUPAC name is 6-[9-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)nonyl]benzo[i]phenanthridin-6-ium-12-amine bromide.
Molecular Properties
| Compound Name | 6-[9-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)nonyl]benzo[i]phenanthridin-6-ium-12-amine bromide |
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| PubChem CID | 54602190 |
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| Molecular Formula | C43H42BrN4+ |
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| Molecular Weight | 694.74 g/mol |
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| Exact Mass | 693.26 |
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| IUPAC Name | 6-[9-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)nonyl]benzo[i]phenanthridin-6-ium-12-amine bromide |
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| SMILES | Nc1cc2c(c[n+](CCCCCCCCC[n+]3cc4c5ccccc5c(N)cc4c4ccccc43)c3ccccc23)c2ccccc12.[Br-] |
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| InChI | InChI=1S/C43H40N4.BrH/c44-40-26-36-34-20-10-12-22-42(34)46(28-38(36)30-16-6-8-18-32(30)40)24-14-4-2-1-3-5-15-25-47-29-39-31-17-7-9-19-33(31)41(45)27-37(39)35-21-11-13-23-43(35)47;/h6-13,16-23,26-29,44-45H,1-5,14-15,24-25H2;1H/p+1 |
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| InChIKey | VRUSRIOWALCVCR-UHFFFAOYSA-O |
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| XLogP | 6.78 |
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| TPSA | 59.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 694.74 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[9-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)nonyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
The IUPAC name of 6-[9-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)nonyl]benzo[i]phenanthridin-6-ium-12-amine bromide (CID 54602190) is 6-[9-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)nonyl]benzo[i]phenanthridin-6-ium-12-amine bromide.
What is the SMILES notation for 6-[9-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)nonyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
The canonical SMILES for 6-[9-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)nonyl]benzo[i]phenanthridin-6-ium-12-amine bromide is Nc1cc2c(c[n+](CCCCCCCCC[n+]3cc4c5ccccc5c(N)cc4c4ccccc43)c3ccccc23)c2ccccc12.[Br-].
What is the InChIKey of 6-[9-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)nonyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
The InChIKey is VRUSRIOWALCVCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H40N4.BrH/c44-40-26-36-34-20-10-12-22-42(34)46(28-38(36)30-16-6-8-18-32(30)40)24-14-4-2-1-3-5-15-25-47-29-39-31-17-7-9-19-33(31)41(45)27-37(39)35-21-11-13-23-43(35)47;/h6-13,16-23,26-29,44-45H,1-5,14-15,24-25H2;1H/p+1.
What are the key properties of 6-[9-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)nonyl]benzo[i]phenanthridin-6-ium-12-amine bromide?
6-[9-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)nonyl]benzo[i]phenanthridin-6-ium-12-amine bromide has a molecular weight of 694.74 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-(12-aminobenzo[i]phenanthridin-6-ium-6-yl)nonyl]benzo[i]phenanthridin-6-ium-12-amine bromide is sourced from PubChem (CID 54602190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).