About tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide
tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide (PubChem CID 162516544) has the molecular formula C19H32IN5O4
and a molecular weight of 521.40 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide.
Molecular Properties
| Compound Name | tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide |
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| PubChem CID | 162516544 |
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| Molecular Formula | C19H32IN5O4 |
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| Molecular Weight | 521.40 g/mol |
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| Exact Mass | 521.15 |
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| IUPAC Name | tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide |
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| SMILES | C[n+]1ccn(C(=O)N2CCCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC2)c1.[I-] |
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| InChI | InChI=1S/C19H31N5O4.HI/c1-18(2,3)28-16(26)20-19(4,5)15(25)22-8-7-9-23(13-12-22)17(27)24-11-10-21(6)14-24;/h10-11,14H,7-9,12-13H2,1-6H3;1H |
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| InChIKey | LEZOIRSFCPZOGL-UHFFFAOYSA-N |
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| XLogP | -1.88 |
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| TPSA | 87.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.40 |
| LogP ≤ 5 | -1.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide?
The IUPAC name of tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide (CID 162516544) is tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide.
What is the SMILES notation for tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide?
The canonical SMILES for tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide is C[n+]1ccn(C(=O)N2CCCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC2)c1.[I-].
What is the InChIKey of tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide?
The InChIKey is LEZOIRSFCPZOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4.HI/c1-18(2,3)28-16(26)20-19(4,5)15(25)22-8-7-9-23(13-12-22)17(27)24-11-10-21(6)14-24;/h10-11,14H,7-9,12-13H2,1-6H3;1H.
What are the key properties of tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide?
tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide has a molecular weight of 521.40 g/mol, XLogP of -1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide is sourced from PubChem (CID 162516544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).