[4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide

C27H37IN2O2 — CID 11071671

IUPAC[4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3ccccc32)cc1.[I-]
InChIInChI=1S/C27H37N2O2.HI/c1-29(2,3)25-16-14-23(15-17-25)22-27(30)31-21-11-7-5-4-6-10-19-28-20-18-24-12-8-9-13-26(24)28;/h8-9,12-18,20H,4-7,10-11,19,21-22H2,1-3H3;1H/q+1;/p-1
InChIKeyRGNNCMHUZJRWPS-UHFFFAOYSA-M
MW548.51 g/mol
LogP2.97
Rot. Bonds12

About [4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide

[4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide (PubChem CID 11071671) has the molecular formula C27H37IN2O2 and a molecular weight of 548.51 g/mol. Its IUPAC name is [4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
PubChem CID11071671
Molecular FormulaC27H37IN2O2
Molecular Weight548.51 g/mol
Exact Mass548.19
IUPAC Name[4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3ccccc32)cc1.[I-]
InChIInChI=1S/C27H37N2O2.HI/c1-29(2,3)25-16-14-23(15-17-25)22-27(30)31-21-11-7-5-4-6-10-19-28-20-18-24-12-8-9-13-26(24)28;/h8-9,12-18,20H,4-7,10-11,19,21-22H2,1-3H3;1H/q+1;/p-1
InChIKeyRGNNCMHUZJRWPS-UHFFFAOYSA-M
XLogP2.97
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.51
LogP ≤ 52.97
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-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
The IUPAC name of [4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide (CID 11071671) is [4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide.
What is the SMILES notation for [4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
The canonical SMILES for [4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide is C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3ccccc32)cc1.[I-].
What is the InChIKey of [4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
The InChIKey is RGNNCMHUZJRWPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H37N2O2.HI/c1-29(2,3)25-16-14-23(15-17-25)22-27(30)31-21-11-7-5-4-6-10-19-28-20-18-24-12-8-9-13-26(24)28;/h8-9,12-18,20H,4-7,10-11,19,21-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
[4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide has a molecular weight of 548.51 g/mol, XLogP of 2.97, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(8-indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide is sourced from PubChem (CID 11071671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).