[2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride

C21H49ClI2N6O4 — CID 166463723

About [2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride

[2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride (PubChem CID 166463723) has the molecular formula C21H49ClI2N6O4 and a molecular weight of 738.92 g/mol. Its IUPAC name is [2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride.

Molecular Properties

• Compound Name: [2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride
• PubChem CID: 166463723
• Molecular Formula: C21H49ClI2N6O4
• Molecular Weight: 738.92 g/mol
• Exact Mass: 738.16
• IUPAC Name: [2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride
• SMILES: CC(C)(C)OC(=O)NCCCNC(=O)C[N+](C)(C)C.C[N+](C)(C)CC(=O)NCCCN.Cl.[I-].[I-]
• InChI: InChI=1S/C13H27N3O3.C8H19N3O.ClH.2HI/c1-13(2,3)19-12(18)15-9-7-8-14-11(17)10-16(4,5)6;1-11(2,3)7-8(12)10-6-4-5-9;;;/h7-10H2,1-6H3,(H-,14,15,17,18);4-7,9H2,1-3H3;3*1H
• InChIKey: XRZBXSYBBXKANK-UHFFFAOYSA-N
• XLogP: -5.69
• TPSA: 122.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.92
LogP ≤ 5	-5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 [2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride?

The IUPAC name of [2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride (CID 166463723) is [2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride.

What is the SMILES notation for [2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride?

The canonical SMILES for [2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride is CC(C)(C)OC(=O)NCCCNC(=O)C[N+](C)(C)C.C[N+](C)(C)CC(=O)NCCCN.Cl.[I-].[I-].

What is the InChIKey of [2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride?

The InChIKey is XRZBXSYBBXKANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3.C8H19N3O.ClH.2HI/c1-13(2,3)19-12(18)15-9-7-8-14-11(17)10-16(4,5)6;1-11(2,3)7-8(12)10-6-4-5-9;;;/h7-10H2,1-6H3,(H-,14,15,17,18);4-7,9H2,1-3H3;3*1H.

What are the key properties of [2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride?

[2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride has a molecular weight of 738.92 g/mol, XLogP of -5.69, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride is sourced from PubChem (CID 166463723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).