[4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide

C28H37IN2O4 — CID 10145201

IUPAC[4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESCOC(=O)c1cc2ccccc2n1CCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-]
InChIInChI=1S/C28H37N2O4.HI/c1-30(2,3)24-16-14-22(15-17-24)20-27(31)34-19-11-7-5-6-10-18-29-25-13-9-8-12-23(25)21-26(29)28(32)33-4;/h8-9,12-17,21H,5-7,10-11,18-20H2,1-4H3;1H/q+1;/p-1
InChIKeyDZZBURCFHRGGTD-UHFFFAOYSA-M
MW592.52 g/mol
LogP2.37
Rot. Bonds12

About [4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide

[4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide (PubChem CID 10145201) has the molecular formula C28H37IN2O4 and a molecular weight of 592.52 g/mol. Its IUPAC name is [4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
PubChem CID10145201
Molecular FormulaC28H37IN2O4
Molecular Weight592.52 g/mol
Exact Mass592.18
IUPAC Name[4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESCOC(=O)c1cc2ccccc2n1CCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-]
InChIInChI=1S/C28H37N2O4.HI/c1-30(2,3)24-16-14-22(15-17-24)20-27(31)34-19-11-7-5-6-10-18-29-25-13-9-8-12-23(25)21-26(29)28(32)33-4;/h8-9,12-17,21H,5-7,10-11,18-20H2,1-4H3;1H/q+1;/p-1
InChIKeyDZZBURCFHRGGTD-UHFFFAOYSA-M
XLogP2.37
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.52
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide?
The IUPAC name of [4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide (CID 10145201) is [4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide.
What is the SMILES notation for [4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide?
The canonical SMILES for [4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide is COC(=O)c1cc2ccccc2n1CCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-].
What is the InChIKey of [4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide?
The InChIKey is DZZBURCFHRGGTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H37N2O4.HI/c1-30(2,3)24-16-14-22(15-17-24)20-27(31)34-19-11-7-5-6-10-18-29-25-13-9-8-12-23(25)21-26(29)28(32)33-4;/h8-9,12-17,21H,5-7,10-11,18-20H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide?
[4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide has a molecular weight of 592.52 g/mol, XLogP of 2.37, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[7-(2-methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide is sourced from PubChem (CID 10145201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).