trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide

C13H28IN3O3 — CID 162384488

About trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide

trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide (PubChem CID 162384488) has the molecular formula C13H28IN3O3 and a molecular weight of 401.29 g/mol. Its IUPAC name is trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide.

Molecular Properties

• Compound Name: trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide
• PubChem CID: 162384488
• Molecular Formula: C13H28IN3O3
• Molecular Weight: 401.29 g/mol
• Exact Mass: 401.12
• IUPAC Name: trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide
• SMILES: CC(C)(C)OC(=O)NCCCNC(=O)C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C13H27N3O3.HI/c1-13(2,3)19-12(18)15-9-7-8-14-11(17)10-16(4,5)6;/h7-10H2,1-6H3,(H-,14,15,17,18);1H
• InChIKey: DLHSMXZMDZCZOU-UHFFFAOYSA-N
• XLogP: -2.27
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.29
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide?

The IUPAC name of trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide (CID 162384488) is trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide.

What is the SMILES notation for trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide?

The canonical SMILES for trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide is CC(C)(C)OC(=O)NCCCNC(=O)C[N+](C)(C)C.[I-].

What is the InChIKey of trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide?

The InChIKey is DLHSMXZMDZCZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3.HI/c1-13(2,3)19-12(18)15-9-7-8-14-11(17)10-16(4,5)6;/h7-10H2,1-6H3,(H-,14,15,17,18);1H.

What are the key properties of trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide?

trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide has a molecular weight of 401.29 g/mol, XLogP of -2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide is sourced from PubChem (CID 162384488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).