[4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide

C28H39IN2O2 — CID 11103709

IUPAC[4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCCn2ccc3ccccc32)cc1.[I-]
InChIInChI=1S/C28H39N2O2.HI/c1-30(2,3)26-17-15-24(16-18-26)23-28(31)32-22-12-8-6-4-5-7-11-20-29-21-19-25-13-9-10-14-27(25)29;/h9-10,13-19,21H,4-8,11-12,20,22-23H2,1-3H3;1H/q+1;/p-1
InChIKeyHXKWSCHFWVVYKZ-UHFFFAOYSA-M
MW562.54 g/mol
LogP3.36
Rot. Bonds13

About [4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide

[4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide (PubChem CID 11103709) has the molecular formula C28H39IN2O2 and a molecular weight of 562.54 g/mol. Its IUPAC name is [4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
PubChem CID11103709
Molecular FormulaC28H39IN2O2
Molecular Weight562.54 g/mol
Exact Mass562.21
IUPAC Name[4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCCn2ccc3ccccc32)cc1.[I-]
InChIInChI=1S/C28H39N2O2.HI/c1-30(2,3)26-17-15-24(16-18-26)23-28(31)32-22-12-8-6-4-5-7-11-20-29-21-19-25-13-9-10-14-27(25)29;/h9-10,13-19,21H,4-8,11-12,20,22-23H2,1-3H3;1H/q+1;/p-1
InChIKeyHXKWSCHFWVVYKZ-UHFFFAOYSA-M
XLogP3.36
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.54
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 [4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
The IUPAC name of [4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide (CID 11103709) is [4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide.
What is the SMILES notation for [4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
The canonical SMILES for [4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide is C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCCn2ccc3ccccc32)cc1.[I-].
What is the InChIKey of [4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
The InChIKey is HXKWSCHFWVVYKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H39N2O2.HI/c1-30(2,3)26-17-15-24(16-18-26)23-28(31)32-22-12-8-6-4-5-7-11-20-29-21-19-25-13-9-10-14-27(25)29;/h9-10,13-19,21H,4-8,11-12,20,22-23H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
[4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide has a molecular weight of 562.54 g/mol, XLogP of 3.36, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(9-indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide is sourced from PubChem (CID 11103709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).