[4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide

C29H39IN2O4 — CID 11124884

IUPAC[4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESCOC(=O)c1cc2ccccc2n1CCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-]
InChIInChI=1S/C29H39N2O4.HI/c1-31(2,3)25-17-15-23(16-18-25)21-28(32)35-20-12-8-6-5-7-11-19-30-26-14-10-9-13-24(26)22-27(30)29(33)34-4;/h9-10,13-18,22H,5-8,11-12,19-21H2,1-4H3;1H/q+1;/p-1
InChIKeyYKRRJVQZMFXJPK-UHFFFAOYSA-M
MW606.55 g/mol
LogP2.76
Rot. Bonds13

About [4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide

[4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide (PubChem CID 11124884) has the molecular formula C29H39IN2O4 and a molecular weight of 606.55 g/mol. Its IUPAC name is [4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
PubChem CID11124884
Molecular FormulaC29H39IN2O4
Molecular Weight606.55 g/mol
Exact Mass606.20
IUPAC Name[4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESCOC(=O)c1cc2ccccc2n1CCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-]
InChIInChI=1S/C29H39N2O4.HI/c1-31(2,3)25-17-15-23(16-18-25)21-28(32)35-20-12-8-6-5-7-11-19-30-26-14-10-9-13-24(26)22-27(30)29(33)34-4;/h9-10,13-18,22H,5-8,11-12,19-21H2,1-4H3;1H/q+1;/p-1
InChIKeyYKRRJVQZMFXJPK-UHFFFAOYSA-M
XLogP2.76
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.55
LogP ≤ 52.76
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-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide?
The IUPAC name of [4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide (CID 11124884) is [4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide.
What is the SMILES notation for [4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide?
The canonical SMILES for [4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide is COC(=O)c1cc2ccccc2n1CCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-].
What is the InChIKey of [4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide?
The InChIKey is YKRRJVQZMFXJPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H39N2O4.HI/c1-31(2,3)25-17-15-23(16-18-25)21-28(32)35-20-12-8-6-5-7-11-19-30-26-14-10-9-13-24(26)22-27(30)29(33)34-4;/h9-10,13-18,22H,5-8,11-12,19-21H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide?
[4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide has a molecular weight of 606.55 g/mol, XLogP of 2.76, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[8-(2-methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide is sourced from PubChem (CID 11124884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).