[4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide

C30H41IN2O4 — CID 10189284

IUPAC[4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESCOC(=O)c1cc2ccccc2n1CCCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-]
InChIInChI=1S/C30H41N2O4.HI/c1-32(2,3)26-18-16-24(17-19-26)22-29(33)36-21-13-9-7-5-6-8-12-20-31-27-15-11-10-14-25(27)23-28(31)30(34)35-4;/h10-11,14-19,23H,5-9,12-13,20-22H2,1-4H3;1H/q+1;/p-1
InChIKeyYDGFAFBTXYBQOB-UHFFFAOYSA-M
MW620.57 g/mol
LogP3.15
Rot. Bonds14

About [4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide

[4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide (PubChem CID 10189284) has the molecular formula C30H41IN2O4 and a molecular weight of 620.57 g/mol. Its IUPAC name is [4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
PubChem CID10189284
Molecular FormulaC30H41IN2O4
Molecular Weight620.57 g/mol
Exact Mass620.21
IUPAC Name[4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESCOC(=O)c1cc2ccccc2n1CCCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-]
InChIInChI=1S/C30H41N2O4.HI/c1-32(2,3)26-18-16-24(17-19-26)22-29(33)36-21-13-9-7-5-6-8-12-20-31-27-15-11-10-14-25(27)23-28(31)30(34)35-4;/h10-11,14-19,23H,5-9,12-13,20-22H2,1-4H3;1H/q+1;/p-1
InChIKeyYDGFAFBTXYBQOB-UHFFFAOYSA-M
XLogP3.15
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.57
LogP ≤ 53.15
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-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide?
The IUPAC name of [4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide (CID 10189284) is [4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide.
What is the SMILES notation for [4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide?
The canonical SMILES for [4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide is COC(=O)c1cc2ccccc2n1CCCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-].
What is the InChIKey of [4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide?
The InChIKey is YDGFAFBTXYBQOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H41N2O4.HI/c1-32(2,3)26-18-16-24(17-19-26)22-29(33)36-21-13-9-7-5-6-8-12-20-31-27-15-11-10-14-25(27)23-28(31)30(34)35-4;/h10-11,14-19,23H,5-9,12-13,20-22H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide?
[4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide has a molecular weight of 620.57 g/mol, XLogP of 3.15, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[9-(2-methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide is sourced from PubChem (CID 10189284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).