diethyl-methyl-[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

C23H25IN2O2 — CID 53231535

IUPACdiethyl-methyl-[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
SMILESCC[N+](C)(CC)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2.[I-]
InChIInChI=1S/C23H25N2O2.HI/c1-4-25(3,5-2)13-14-27-20-15-24-22-16-9-6-7-10-17(16)23(26)19-12-8-11-18(20)21(19)22;/h6-12,15H,4-5,13-14H2,1-3H3;1H/q+1;/p-1
InChIKeyDCIJYMBEYUULKO-UHFFFAOYSA-M
MW488.37 g/mol
LogP1.32
Rot. Bonds6

About diethyl-methyl-[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

diethyl-methyl-[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 53231535) has the molecular formula C23H25IN2O2 and a molecular weight of 488.37 g/mol. Its IUPAC name is diethyl-methyl-[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 Namediethyl-methyl-[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 CID53231535
Molecular FormulaC23H25IN2O2
Molecular Weight488.37 g/mol
Exact Mass488.10
IUPAC Namediethyl-methyl-[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
SMILESCC[N+](C)(CC)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2.[I-]
InChIInChI=1S/C23H25N2O2.HI/c1-4-25(3,5-2)13-14-27-20-15-24-22-16-9-6-7-10-17(16)23(26)19-12-8-11-18(20)21(19)22;/h6-12,15H,4-5,13-14H2,1-3H3;1H/q+1;/p-1
InChIKeyDCIJYMBEYUULKO-UHFFFAOYSA-M
XLogP1.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 51.32
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 diethyl-methyl-[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 diethyl-methyl-[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 53231535) is diethyl-methyl-[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 diethyl-methyl-[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 diethyl-methyl-[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 CC[N+](C)(CC)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2.[I-].
What is the InChIKey of diethyl-methyl-[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 DCIJYMBEYUULKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2O2.HI/c1-4-25(3,5-2)13-14-27-20-15-24-22-16-9-6-7-10-17(16)23(26)19-12-8-11-18(20)21(19)22;/h6-12,15H,4-5,13-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of diethyl-methyl-[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?
diethyl-methyl-[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 488.37 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[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 53231535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).