trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide

C26H46IN3O4 — CID 52947306

IUPACtrimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide
SMILESCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1.[I-]
InChIInChI=1S/C26H45N3O4.HI/c1-8-9-10-14-18-23(27-25(31)33-26(2,3)4)24(30)28(19-15-20-29(5,6)7)32-21-22-16-12-11-13-17-22;/h11-13,16-17,23H,8-10,14-15,18-21H2,1-7H3;1H
InChIKeyUQYKWIINPVRQLB-UHFFFAOYSA-N
MW591.58 g/mol
LogP1.91
Rot. Bonds14

About trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide

trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide (PubChem CID 52947306) has the molecular formula C26H46IN3O4 and a molecular weight of 591.58 g/mol. Its IUPAC name is trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide
PubChem CID52947306
Molecular FormulaC26H46IN3O4
Molecular Weight591.58 g/mol
Exact Mass591.25
IUPAC Nametrimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide
SMILESCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1.[I-]
InChIInChI=1S/C26H45N3O4.HI/c1-8-9-10-14-18-23(27-25(31)33-26(2,3)4)24(30)28(19-15-20-29(5,6)7)32-21-22-16-12-11-13-17-22;/h11-13,16-17,23H,8-10,14-15,18-21H2,1-7H3;1H
InChIKeyUQYKWIINPVRQLB-UHFFFAOYSA-N
XLogP1.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.58
LogP ≤ 51.91
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'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide?
The IUPAC name of trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide (CID 52947306) is trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide.
What is the SMILES notation for trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide?
The canonical SMILES for trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide is CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1.[I-].
What is the InChIKey of trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide?
The InChIKey is UQYKWIINPVRQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3O4.HI/c1-8-9-10-14-18-23(27-25(31)33-26(2,3)4)24(30)28(19-15-20-29(5,6)7)32-21-22-16-12-11-13-17-22;/h11-13,16-17,23H,8-10,14-15,18-21H2,1-7H3;1H.
What are the key properties of trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide?
trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide has a molecular weight of 591.58 g/mol, XLogP of 1.91, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide is sourced from PubChem (CID 52947306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).