[4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium

C36H45N2O5+ — CID 10876271

IUPAC[4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1
InChIInChI=1S/C36H45N2O5/c1-38(2,3)31-18-16-28(17-19-31)24-35(39)42-23-13-8-6-5-7-12-22-37-33-21-20-32(43-27-29-14-10-9-11-15-29)25-30(33)26-34(37)36(40)41-4/h9-11,14-21,25-26H,5-8,12-13,22-24,27H2,1-4H3/q+1
InChIKeyMZXXZPWUKUBCPS-UHFFFAOYSA-N
MW585.77 g/mol
LogP7.33
Rot. Bonds16

About [4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium

[4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium (PubChem CID 10876271) has the molecular formula C36H45N2O5+ and a molecular weight of 585.77 g/mol. Its IUPAC name is [4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium
PubChem CID10876271
Molecular FormulaC36H45N2O5+
Molecular Weight585.77 g/mol
Exact Mass585.33
IUPAC Name[4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1
InChIInChI=1S/C36H45N2O5/c1-38(2,3)31-18-16-28(17-19-31)24-35(39)42-23-13-8-6-5-7-12-22-37-33-21-20-32(43-27-29-14-10-9-11-15-29)25-30(33)26-34(37)36(40)41-4/h9-11,14-21,25-26H,5-8,12-13,22-24,27H2,1-4H3/q+1
InChIKeyMZXXZPWUKUBCPS-UHFFFAOYSA-N
XLogP7.33
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium (CID 10876271) is [4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium is COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.
What is the InChIKey of [4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium?
The InChIKey is MZXXZPWUKUBCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N2O5/c1-38(2,3)31-18-16-28(17-19-31)24-35(39)42-23-13-8-6-5-7-12-22-37-33-21-20-32(43-27-29-14-10-9-11-15-29)25-30(33)26-34(37)36(40)41-4/h9-11,14-21,25-26H,5-8,12-13,22-24,27H2,1-4H3/q+1.
What are the key properties of [4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium?
[4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium has a molecular weight of 585.77 g/mol, XLogP of 7.33, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[8-(2-methoxycarbonyl-5-phenylmethoxyindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium is sourced from PubChem (CID 10876271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).