trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide

C13H28IN3O3 — CID 162384488

IUPACtrimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide
SMILESCC(C)(C)OC(=O)NCCCNC(=O)C[N+](C)(C)C.[I-]
InChIInChI=1S/C13H27N3O3.HI/c1-13(2,3)19-12(18)15-9-7-8-14-11(17)10-16(4,5)6;/h7-10H2,1-6H3,(H-,14,15,17,18);1H
InChIKeyDLHSMXZMDZCZOU-UHFFFAOYSA-N
MW401.29 g/mol
LogP-2.27
Rot. Bonds6

About trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide

trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide (PubChem CID 162384488) has the molecular formula C13H28IN3O3 and a molecular weight of 401.29 g/mol. Its IUPAC name is trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide
PubChem CID162384488
Molecular FormulaC13H28IN3O3
Molecular Weight401.29 g/mol
Exact Mass401.12
IUPAC Nametrimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide
SMILESCC(C)(C)OC(=O)NCCCNC(=O)C[N+](C)(C)C.[I-]
InChIInChI=1S/C13H27N3O3.HI/c1-13(2,3)19-12(18)15-9-7-8-14-11(17)10-16(4,5)6;/h7-10H2,1-6H3,(H-,14,15,17,18);1H
InChIKeyDLHSMXZMDZCZOU-UHFFFAOYSA-N
XLogP-2.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 5-2.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide?
The IUPAC name of trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide (CID 162384488) is trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide?
The canonical SMILES for trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide is CC(C)(C)OC(=O)NCCCNC(=O)C[N+](C)(C)C.[I-].
What is the InChIKey of trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide?
The InChIKey is DLHSMXZMDZCZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3.HI/c1-13(2,3)19-12(18)15-9-7-8-14-11(17)10-16(4,5)6;/h7-10H2,1-6H3,(H-,14,15,17,18);1H.
What are the key properties of trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide?
trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide has a molecular weight of 401.29 g/mol, XLogP of -2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide is sourced from PubChem (CID 162384488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).