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

C20H23N2O+ — CID 6438043

IUPAC4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
SMILESCOc1ccc(N/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C20H22N2O/c1-20(2)17-7-5-6-8-18(17)22(3)19(20)13-14-21-15-9-11-16(23-4)12-10-15/h5-14H,1-4H3/p+1
InChIKeyXPPDUTAHXVXVJY-UHFFFAOYSA-O
MW307.42 g/mol
LogP4.33
Rot. Bonds4

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

4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline (PubChem CID 6438043) has the molecular formula C20H23N2O+ and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
PubChem CID6438043
Molecular FormulaC20H23N2O+
Molecular Weight307.42 g/mol
Exact Mass307.18
IUPAC Name4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
SMILESCOc1ccc(N/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C20H22N2O/c1-20(2)17-7-5-6-8-18(17)22(3)19(20)13-14-21-15-9-11-16(23-4)12-10-15/h5-14H,1-4H3/p+1
InChIKeyXPPDUTAHXVXVJY-UHFFFAOYSA-O
XLogP4.33
TPSA24.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 174578494
bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate
CID 6451709
1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
CID 147182916
1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
CID 146012665
bis[4-(dimethylamino)phenyl]methylideneazanium;2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline;N,4-dimethyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline;4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 172951650
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride
CID 54602338
2-(4-methoxyanilino)ethenyl-triphenylphosphanium chloride
CID 71390486
1,3,3-trimethylindol-1-ium-2-amine
CID 11346035
3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide
CID 129314972
N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline
CID 154597393
N-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline
CID 6610420

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of 4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline (CID 6438043) is 4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for 4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline is COc1ccc(N/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The InChIKey is XPPDUTAHXVXVJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N2O/c1-20(2)17-7-5-6-8-18(17)22(3)19(20)13-14-21-15-9-11-16(23-4)12-10-15/h5-14H,1-4H3/p+1.
What are the key properties of 4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline has a molecular weight of 307.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 6438043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).