3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium

C25H51N4O6+ — CID 90040665

About 3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium

3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium (PubChem CID 90040665) has the molecular formula C25H51N4O6+ and a molecular weight of 503.71 g/mol. Its IUPAC name is 3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium.

Molecular Properties

• Compound Name: 3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium
• PubChem CID: 90040665
• Molecular Formula: C25H51N4O6+
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.38
• IUPAC Name: 3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium
• SMILES: CC(C)(C)OC(=O)NCCCN(CCC[N+](C)(CCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H50N4O6/c1-23(2,3)33-20(30)27-15-12-16-28(21(31)34-24(4,5)6)17-13-19-29(10,18-11-14-26)22(32)35-25(7,8)9/h11-19,26H2,1-10H3/p+1
• InChIKey: UTYKHBILKCGKPU-UHFFFAOYSA-O
• XLogP: 4.26
• TPSA: 120.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium?

The IUPAC name of 3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium (CID 90040665) is 3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium.

What is the SMILES notation for 3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium?

The canonical SMILES for 3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium is CC(C)(C)OC(=O)NCCCN(CCC[N+](C)(CCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of 3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium?

The InChIKey is UTYKHBILKCGKPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H50N4O6/c1-23(2,3)33-20(30)27-15-12-16-28(21(31)34-24(4,5)6)17-13-19-29(10,18-11-14-26)22(32)35-25(7,8)9/h11-19,26H2,1-10H3/p+1.

What are the key properties of 3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium?

3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium has a molecular weight of 503.71 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium is sourced from PubChem (CID 90040665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).