methyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide

C22H45IN4O6 — CID 12015679

IUPACmethyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide
SMILESCC(C)(C)OC(=O)NCC[N+](C)(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C.[I-]
InChIInChI=1S/C22H44N4O6.HI/c1-20(2,3)30-17(27)23-11-14-26(10,15-12-24-18(28)31-21(4,5)6)16-13-25-19(29)32-22(7,8)9;/h11-16H2,1-10H3,(H2-,23,24,25,27,28,29);1H
InChIKeyFPZGHMFVXNKLIR-UHFFFAOYSA-N
MW588.53 g/mol
LogP0.01
Rot. Bonds9

About methyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide

methyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide (PubChem CID 12015679) has the molecular formula C22H45IN4O6 and a molecular weight of 588.53 g/mol. Its IUPAC name is methyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide.

Molecular Properties

Compound Namemethyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide
PubChem CID12015679
Molecular FormulaC22H45IN4O6
Molecular Weight588.53 g/mol
Exact Mass588.24
IUPAC Namemethyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide
SMILESCC(C)(C)OC(=O)NCC[N+](C)(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C.[I-]
InChIInChI=1S/C22H44N4O6.HI/c1-20(2,3)30-17(27)23-11-14-26(10,15-12-24-18(28)31-21(4,5)6)16-13-25-19(29)32-22(7,8)9;/h11-16H2,1-10H3,(H2-,23,24,25,27,28,29);1H
InChIKeyFPZGHMFVXNKLIR-UHFFFAOYSA-N
XLogP0.01
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.53
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 methyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide?
The IUPAC name of methyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide (CID 12015679) is methyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide.
What is the SMILES notation for methyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide?
The canonical SMILES for methyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide is CC(C)(C)OC(=O)NCC[N+](C)(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C.[I-].
What is the InChIKey of methyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide?
The InChIKey is FPZGHMFVXNKLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O6.HI/c1-20(2,3)30-17(27)23-11-14-26(10,15-12-24-18(28)31-21(4,5)6)16-13-25-19(29)32-22(7,8)9;/h11-16H2,1-10H3,(H2-,23,24,25,27,28,29);1H.
What are the key properties of methyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide?
methyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide has a molecular weight of 588.53 g/mol, XLogP of 0.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium iodide is sourced from PubChem (CID 12015679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).