14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide

C23H23IN2O2 — CID 53231767

IUPAC14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide
SMILESC[N+]1(CCOc2cnc3c4c(cccc24)C(=O)c2ccccc2-3)CCCC1.[I-]
InChIInChI=1S/C23H23N2O2.HI/c1-25(11-4-5-12-25)13-14-27-20-15-24-22-16-7-2-3-8-17(16)23(26)19-10-6-9-18(20)21(19)22;/h2-3,6-10,15H,4-5,11-14H2,1H3;1H/q+1;/p-1
InChIKeyTYYDZMXFZUORGF-UHFFFAOYSA-M
MW486.35 g/mol
LogP1.07
Rot. Bonds4

About 14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide

14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide (PubChem CID 53231767) has the molecular formula C23H23IN2O2 and a molecular weight of 486.35 g/mol. Its IUPAC name is 14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide.

Molecular Properties

Compound Name14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide
PubChem CID53231767
Molecular FormulaC23H23IN2O2
Molecular Weight486.35 g/mol
Exact Mass486.08
IUPAC Name14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide
SMILESC[N+]1(CCOc2cnc3c4c(cccc24)C(=O)c2ccccc2-3)CCCC1.[I-]
InChIInChI=1S/C23H23N2O2.HI/c1-25(11-4-5-12-25)13-14-27-20-15-24-22-16-7-2-3-8-17(16)23(26)19-10-6-9-18(20)21(19)22;/h2-3,6-10,15H,4-5,11-14H2,1H3;1H/q+1;/p-1
InChIKeyTYYDZMXFZUORGF-UHFFFAOYSA-M
XLogP1.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 51.07
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'}

Analyze 14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide?
The IUPAC name of 14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide (CID 53231767) is 14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide.
What is the SMILES notation for 14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide?
The canonical SMILES for 14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide is C[N+]1(CCOc2cnc3c4c(cccc24)C(=O)c2ccccc2-3)CCCC1.[I-].
What is the InChIKey of 14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide?
The InChIKey is TYYDZMXFZUORGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2O2.HI/c1-25(11-4-5-12-25)13-14-27-20-15-24-22-16-7-2-3-8-17(16)23(26)19-10-6-9-18(20)21(19)22;/h2-3,6-10,15H,4-5,11-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide?
14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide has a molecular weight of 486.35 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one iodide is sourced from PubChem (CID 53231767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).