trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide

C37H68IN3O4 — CID 52945870

IUPACtrimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide
SMILESCCCCCCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.[I-]
InChIInChI=1S/C37H67N3O4.HI/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-34(38-36(42)44-37(2,3)4)35(41)39(30-31-40(5,6)7)43-32-33-27-24-23-25-28-33;/h23-25,27-28,34H,8-22,26,29-32H2,1-7H3;1H
InChIKeyJOJMMKQTGSESEM-UHFFFAOYSA-N
MW745.87 g/mol
LogP6.20
Rot. Bonds25

About trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide

trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide (PubChem CID 52945870) has the molecular formula C37H68IN3O4 and a molecular weight of 745.87 g/mol. Its IUPAC name is trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide
PubChem CID52945870
Molecular FormulaC37H68IN3O4
Molecular Weight745.87 g/mol
Exact Mass745.43
IUPAC Nametrimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide
SMILESCCCCCCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.[I-]
InChIInChI=1S/C37H67N3O4.HI/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-34(38-36(42)44-37(2,3)4)35(41)39(30-31-40(5,6)7)43-32-33-27-24-23-25-28-33;/h23-25,27-28,34H,8-22,26,29-32H2,1-7H3;1H
InChIKeyJOJMMKQTGSESEM-UHFFFAOYSA-N
XLogP6.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.87
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide?
The IUPAC name of trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide (CID 52945870) is trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide?
The canonical SMILES for trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide is CCCCCCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.[I-].
What is the InChIKey of trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide?
The InChIKey is JOJMMKQTGSESEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H67N3O4.HI/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-34(38-36(42)44-37(2,3)4)35(41)39(30-31-40(5,6)7)43-32-33-27-24-23-25-28-33;/h23-25,27-28,34H,8-22,26,29-32H2,1-7H3;1H.
What are the key properties of trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide?
trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide has a molecular weight of 745.87 g/mol, XLogP of 6.20, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide is sourced from PubChem (CID 52945870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).