About 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate
4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate (PubChem CID 58352476) has the molecular formula C35H46N4O4S+2
and a molecular weight of 618.84 g/mol. Its IUPAC name is 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate.
Molecular Properties
| Compound Name | 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate |
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| PubChem CID | 58352476 |
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| Molecular Formula | C35H46N4O4S+2 |
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| Molecular Weight | 618.84 g/mol |
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| Exact Mass | 618.32 |
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| IUPAC Name | 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate |
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| SMILES | Cc1ccc2c(-c3cc(C(=S)NCC[N+](C)(C)CC[N+](C)(C)CC[N+](C)(C)C)ccc3C(=O)[O-])c3ccc(=O)cc-3oc2c1 |
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| InChI | InChI=1S/C35H45N4O4S/c1-24-9-12-28-31(21-24)43-32-23-26(40)11-14-29(32)33(28)30-22-25(10-13-27(30)35(41)42)34(44)36-15-16-38(5,6)19-20-39(7,8)18-17-37(2,3)4/h9-14,21-23H,15-20H2,1-8H3/q+1/p+1 |
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| InChIKey | APECPTCMTYIMFY-UHFFFAOYSA-O |
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| XLogP | 3.36 |
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| TPSA | 82.37 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 618.84 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate (CID 58352476) is 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate is Cc1ccc2c(-c3cc(C(=S)NCC[N+](C)(C)CC[N+](C)(C)CC[N+](C)(C)C)ccc3C(=O)[O-])c3ccc(=O)cc-3oc2c1.
What is the InChIKey of 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate?
The InChIKey is APECPTCMTYIMFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H45N4O4S/c1-24-9-12-28-31(21-24)43-32-23-26(40)11-14-29(32)33(28)30-22-25(10-13-27(30)35(41)42)34(44)36-15-16-38(5,6)19-20-39(7,8)18-17-37(2,3)4/h9-14,21-23H,15-20H2,1-8H3/q+1/p+1.
What are the key properties of 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate?
4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate has a molecular weight of 618.84 g/mol, XLogP of 3.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 58352476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).