About 3-(acridine-4-carbonylamino)propyl-(2-aminoethyl)azanide;cobalt(3+);bis((3-methyl-4-oxoniopent-3-en-2-ylidene)oxidanium)
3-(acridine-4-carbonylamino)propyl-(2-aminoethyl)azanide;cobalt(3+);bis((3-methyl-4-oxoniopent-3-en-2-ylidene)oxidanium) (PubChem CID 50912203) has the molecular formula C31H45CoN4O5+6
and a molecular weight of 612.66 g/mol. Its IUPAC name is 3-(acridine-4-carbonylamino)propyl-(2-aminoethyl)azanide;cobalt(3+);bis((3-methyl-4-oxoniopent-3-en-2-ylidene)oxidanium).
Molecular Properties
| Compound Name | 3-(acridine-4-carbonylamino)propyl-(2-aminoethyl)azanide;cobalt(3+);bis((3-methyl-4-oxoniopent-3-en-2-ylidene)oxidanium) |
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| PubChem CID | 50912203 |
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| Molecular Formula | C31H45CoN4O5+6 |
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| Molecular Weight | 612.66 g/mol |
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| Exact Mass | 612.27 |
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| IUPAC Name | 3-(acridine-4-carbonylamino)propyl-(2-aminoethyl)azanide;cobalt(3+);bis((3-methyl-4-oxoniopent-3-en-2-ylidene)oxidanium) |
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| SMILES | NCC[N-]CCCNC(=O)c1cccc2cc3ccccc3nc12.[Co+3].[H]/[O+]=C(\C)C(C)=C(C)[OH2+].[H]/[O+]=C(\C)C(C)=C(C)[OH2+] |
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| InChI | InChI=1S/C19H21N4O.2C6H10O2.Co/c20-9-12-21-10-4-11-22-19(24)16-7-3-6-15-13-14-5-1-2-8-17(14)23-18(15)16;2*1-4(5(2)7)6(3)8;/h1-3,5-8,13H,4,9-12,20H2,(H,22,24);2*7H,1-3H3;/q-1;;;+3/p+4 |
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| InChIKey | VTHLYFMVEOPHAP-UHFFFAOYSA-R |
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| XLogP | 3.98 |
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| TPSA | 170.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 612.66 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(acridine-4-carbonylamino)propyl-(2-aminoethyl)azanide;cobalt(3+);bis((3-methyl-4-oxoniopent-3-en-2-ylidene)oxidanium)?
The IUPAC name of 3-(acridine-4-carbonylamino)propyl-(2-aminoethyl)azanide;cobalt(3+);bis((3-methyl-4-oxoniopent-3-en-2-ylidene)oxidanium) (CID 50912203) is 3-(acridine-4-carbonylamino)propyl-(2-aminoethyl)azanide;cobalt(3+);bis((3-methyl-4-oxoniopent-3-en-2-ylidene)oxidanium).
What is the SMILES notation for 3-(acridine-4-carbonylamino)propyl-(2-aminoethyl)azanide;cobalt(3+);bis((3-methyl-4-oxoniopent-3-en-2-ylidene)oxidanium)?
The canonical SMILES for 3-(acridine-4-carbonylamino)propyl-(2-aminoethyl)azanide;cobalt(3+);bis((3-methyl-4-oxoniopent-3-en-2-ylidene)oxidanium) is NCC[N-]CCCNC(=O)c1cccc2cc3ccccc3nc12.[Co+3].[H]/[O+]=C(\C)C(C)=C(C)[OH2+].[H]/[O+]=C(\C)C(C)=C(C)[OH2+].
What is the InChIKey of 3-(acridine-4-carbonylamino)propyl-(2-aminoethyl)azanide;cobalt(3+);bis((3-methyl-4-oxoniopent-3-en-2-ylidene)oxidanium)?
The InChIKey is VTHLYFMVEOPHAP-UHFFFAOYSA-R. The full InChI is InChI=1S/C19H21N4O.2C6H10O2.Co/c20-9-12-21-10-4-11-22-19(24)16-7-3-6-15-13-14-5-1-2-8-17(14)23-18(15)16;2*1-4(5(2)7)6(3)8;/h1-3,5-8,13H,4,9-12,20H2,(H,22,24);2*7H,1-3H3;/q-1;;;+3/p+4.
What are the key properties of 3-(acridine-4-carbonylamino)propyl-(2-aminoethyl)azanide;cobalt(3+);bis((3-methyl-4-oxoniopent-3-en-2-ylidene)oxidanium)?
3-(acridine-4-carbonylamino)propyl-(2-aminoethyl)azanide;cobalt(3+);bis((3-methyl-4-oxoniopent-3-en-2-ylidene)oxidanium) has a molecular weight of 612.66 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acridine-4-carbonylamino)propyl-(2-aminoethyl)azanide;cobalt(3+);bis((3-methyl-4-oxoniopent-3-en-2-ylidene)oxidanium) is sourced from PubChem (CID 50912203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).