tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide

C19H32IN5O4 — CID 162516544

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
• PubChem CID: 162516544
• Molecular Formula: C19H32IN5O4
• Molecular Weight: 521.40 g/mol
• Exact Mass: 521.15
• 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
• SMILES: C[n+]1ccn(C(=O)N2CCCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC2)c1.[I-]
• 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
• InChIKey: LEZOIRSFCPZOGL-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).