About 1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one
1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one (PubChem CID 90916898) has the molecular formula C30H50N3O4S+
and a molecular weight of 548.81 g/mol. Its IUPAC name is 1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one.
Molecular Properties
| Compound Name | 1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one |
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| PubChem CID | 90916898 |
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| Molecular Formula | C30H50N3O4S+ |
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| Molecular Weight | 548.81 g/mol |
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| Exact Mass | 548.35 |
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| IUPAC Name | 1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one |
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| SMILES | CCCN(CCCC[N+]1(C(=O)CCC2CCCC2)CCCNCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1 |
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| InChI | InChI=1S/C30H50N3O4S/c1-4-19-32(25(2)23-27-12-15-28(16-13-27)38(3,36)37)20-7-8-21-33(22-9-18-31-24-30(33)35)29(34)17-14-26-10-5-6-11-26/h12-13,15-16,25-26,31H,4-11,14,17-24H2,1-3H3/q+1 |
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| InChIKey | QIEDADWQGMIKDS-UHFFFAOYSA-N |
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| XLogP | 4.35 |
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| TPSA | 83.55 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.81 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 1 |
| 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 1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one?
The IUPAC name of 1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one (CID 90916898) is 1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one.
What is the SMILES notation for 1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one?
The canonical SMILES for 1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one is CCCN(CCCC[N+]1(C(=O)CCC2CCCC2)CCCNCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one?
The InChIKey is QIEDADWQGMIKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N3O4S/c1-4-19-32(25(2)23-27-12-15-28(16-13-27)38(3,36)37)20-7-8-21-33(22-9-18-31-24-30(33)35)29(34)17-14-26-10-5-6-11-26/h12-13,15-16,25-26,31H,4-11,14,17-24H2,1-3H3/q+1.
What are the key properties of 1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one?
1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one has a molecular weight of 548.81 g/mol, XLogP of 4.35, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentylpropanoyl)-1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-1-ium-2-one is sourced from PubChem (CID 90916898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).