N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline

C28H31N2O+ — CID 5473807

IUPACN-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
SMILESCCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccccc4C3(C)C)cc2)cc1
InChIInChI=1S/C28H31N2O/c1-6-31-24-18-16-23(17-19-24)29(4)22-14-11-21(12-15-22)13-20-27-28(2,3)25-9-7-8-10-26(25)30(27)5/h7-20H,6H2,1-5H3/q+1
InChIKeyHNYQMJCSFHEKEQ-UHFFFAOYSA-N
MW411.57 g/mol
LogP6.57
Rot. Bonds6

About N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline

N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline (PubChem CID 5473807) has the molecular formula C28H31N2O+ and a molecular weight of 411.57 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
PubChem CID5473807
Molecular FormulaC28H31N2O+
Molecular Weight411.57 g/mol
Exact Mass411.24
IUPAC NameN-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
SMILESCCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccccc4C3(C)C)cc2)cc1
InChIInChI=1S/C28H31N2O/c1-6-31-24-18-16-23(17-19-24)29(4)22-14-11-21(12-15-22)13-20-27-28(2,3)25-9-7-8-10-26(25)30(27)5/h7-20H,6H2,1-5H3/q+1
InChIKeyHNYQMJCSFHEKEQ-UHFFFAOYSA-N
XLogP6.57
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline (CID 5473807) is N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline is CCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccccc4C3(C)C)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The InChIKey is HNYQMJCSFHEKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2O/c1-6-31-24-18-16-23(17-19-24)29(4)22-14-11-21(12-15-22)13-20-27-28(2,3)25-9-7-8-10-26(25)30(27)5/h7-20H,6H2,1-5H3/q+1.
What are the key properties of N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline has a molecular weight of 411.57 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 5473807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).