trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium

C27H37N2O2+ — CID 20762058

IUPACtrimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium
SMILESCc1cc2ccccc2n1CCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1
InChIInChI=1S/C27H37N2O2/c1-22-20-24-12-8-9-13-26(24)28(22)18-10-6-5-7-11-19-31-27(30)21-23-14-16-25(17-15-23)29(2,3)4/h8-9,12-17,20H,5-7,10-11,18-19,21H2,1-4H3/q+1
InChIKeyZPQGCAKZLGUUOC-UHFFFAOYSA-N
MW421.61 g/mol
LogP5.88
Rot. Bonds11

About trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium

trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium (PubChem CID 20762058) has the molecular formula C27H37N2O2+ and a molecular weight of 421.61 g/mol. Its IUPAC name is trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium
PubChem CID20762058
Molecular FormulaC27H37N2O2+
Molecular Weight421.61 g/mol
Exact Mass421.28
IUPAC Nametrimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium
SMILESCc1cc2ccccc2n1CCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1
InChIInChI=1S/C27H37N2O2/c1-22-20-24-12-8-9-13-26(24)28(22)18-10-6-5-7-11-19-31-27(30)21-23-14-16-25(17-15-23)29(2,3)4/h8-9,12-17,20H,5-7,10-11,18-19,21H2,1-4H3/q+1
InChIKeyZPQGCAKZLGUUOC-UHFFFAOYSA-N
XLogP5.88
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.88
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium?
The IUPAC name of trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium (CID 20762058) is trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium.
What is the SMILES notation for trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium?
The canonical SMILES for trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium is Cc1cc2ccccc2n1CCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.
What is the InChIKey of trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium?
The InChIKey is ZPQGCAKZLGUUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N2O2/c1-22-20-24-12-8-9-13-26(24)28(22)18-10-6-5-7-11-19-31-27(30)21-23-14-16-25(17-15-23)29(2,3)4/h8-9,12-17,20H,5-7,10-11,18-19,21H2,1-4H3/q+1.
What are the key properties of trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium?
trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium has a molecular weight of 421.61 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium is sourced from PubChem (CID 20762058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).