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

C30H54IN3O4 — CID 50899372

IUPACtrimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide
SMILESCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1.[I-]
InChIInChI=1S/C30H53N3O4.HI/c1-8-9-10-11-12-13-14-18-22-27(31-29(35)37-30(2,3)4)28(34)32(23-19-24-33(5,6)7)36-25-26-20-16-15-17-21-26;/h15-17,20-21,27H,8-14,18-19,22-25H2,1-7H3;1H
InChIKeyWKTBKYHKGWYGIE-UHFFFAOYSA-N
MW647.68 g/mol
LogP3.47
Rot. Bonds18

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

trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide (PubChem CID 50899372) has the molecular formula C30H54IN3O4 and a molecular weight of 647.68 g/mol. Its IUPAC name is trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide
PubChem CID50899372
Molecular FormulaC30H54IN3O4
Molecular Weight647.68 g/mol
Exact Mass647.32
IUPAC Nametrimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide
SMILESCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1.[I-]
InChIInChI=1S/C30H53N3O4.HI/c1-8-9-10-11-12-13-14-18-22-27(31-29(35)37-30(2,3)4)28(34)32(23-19-24-33(5,6)7)36-25-26-20-16-15-17-21-26;/h15-17,20-21,27H,8-14,18-19,22-25H2,1-7H3;1H
InChIKeyWKTBKYHKGWYGIE-UHFFFAOYSA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.68
LogP ≤ 53.47
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]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide?
The IUPAC name of trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide (CID 50899372) is trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide.
What is the SMILES notation for trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide?
The canonical SMILES for trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide is CCCCCCCCCCC(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]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide?
The InChIKey is WKTBKYHKGWYGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O4.HI/c1-8-9-10-11-12-13-14-18-22-27(31-29(35)37-30(2,3)4)28(34)32(23-19-24-33(5,6)7)36-25-26-20-16-15-17-21-26;/h15-17,20-21,27H,8-14,18-19,22-25H2,1-7H3;1H.
What are the key properties of trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide?
trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide has a molecular weight of 647.68 g/mol, XLogP of 3.47, 18 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]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide is sourced from PubChem (CID 50899372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).