trimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide

C21H21IN2O2 — CID 53231533

IUPACtrimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide
SMILESC[N+](C)(C)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2.[I-]
InChIInChI=1S/C21H21N2O2.HI/c1-23(2,3)11-12-25-18-13-22-20-14-7-4-5-8-15(14)21(24)17-10-6-9-16(18)19(17)20;/h4-10,13H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyHBIQZTMOTPPTQO-UHFFFAOYSA-M
MW460.32 g/mol
LogP0.54
Rot. Bonds4

About trimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide

trimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide (PubChem CID 53231533) has the molecular formula C21H21IN2O2 and a molecular weight of 460.32 g/mol. Its IUPAC name is trimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide
PubChem CID53231533
Molecular FormulaC21H21IN2O2
Molecular Weight460.32 g/mol
Exact Mass460.06
IUPAC Nametrimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide
SMILESC[N+](C)(C)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2.[I-]
InChIInChI=1S/C21H21N2O2.HI/c1-23(2,3)11-12-25-18-13-22-20-14-7-4-5-8-15(14)21(24)17-10-6-9-16(18)19(17)20;/h4-10,13H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyHBIQZTMOTPPTQO-UHFFFAOYSA-M
XLogP0.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide?
The IUPAC name of trimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide (CID 53231533) is trimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide?
The canonical SMILES for trimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide is C[N+](C)(C)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2.[I-].
What is the InChIKey of trimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide?
The InChIKey is HBIQZTMOTPPTQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O2.HI/c1-23(2,3)11-12-25-18-13-22-20-14-7-4-5-8-15(14)21(24)17-10-6-9-16(18)19(17)20;/h4-10,13H,11-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide?
trimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide has a molecular weight of 460.32 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide is sourced from PubChem (CID 53231533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).