[4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide

C26H35IN2O2 — CID 10864421

IUPAC[4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCCn2ccc3ccccc32)cc1.[I-]
InChIInChI=1S/C26H35N2O2.HI/c1-28(2,3)24-15-13-22(14-16-24)21-26(29)30-20-10-6-4-5-9-18-27-19-17-23-11-7-8-12-25(23)27;/h7-8,11-17,19H,4-6,9-10,18,20-21H2,1-3H3;1H/q+1;/p-1
InChIKeyLMXOJPPSHJVMSS-UHFFFAOYSA-M
MW534.48 g/mol
LogP2.58
Rot. Bonds11

About [4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide

[4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide (PubChem CID 10864421) has the molecular formula C26H35IN2O2 and a molecular weight of 534.48 g/mol. Its IUPAC name is [4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
PubChem CID10864421
Molecular FormulaC26H35IN2O2
Molecular Weight534.48 g/mol
Exact Mass534.17
IUPAC Name[4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCCn2ccc3ccccc32)cc1.[I-]
InChIInChI=1S/C26H35N2O2.HI/c1-28(2,3)24-15-13-22(14-16-24)21-26(29)30-20-10-6-4-5-9-18-27-19-17-23-11-7-8-12-25(23)27;/h7-8,11-17,19H,4-6,9-10,18,20-21H2,1-3H3;1H/q+1;/p-1
InChIKeyLMXOJPPSHJVMSS-UHFFFAOYSA-M
XLogP2.58
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 52.58
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-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
The IUPAC name of [4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide (CID 10864421) is [4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide.
What is the SMILES notation for [4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
The canonical SMILES for [4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide is C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCn2ccc3ccccc32)cc1.[I-].
What is the InChIKey of [4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
The InChIKey is LMXOJPPSHJVMSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H35N2O2.HI/c1-28(2,3)24-15-13-22(14-16-24)21-26(29)30-20-10-6-4-5-9-18-27-19-17-23-11-7-8-12-25(23)27;/h7-8,11-17,19H,4-6,9-10,18,20-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide?
[4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide has a molecular weight of 534.48 g/mol, XLogP of 2.58, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(7-indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide is sourced from PubChem (CID 10864421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).