3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline

C26H35N2O+ — CID 58992086

IUPAC3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline
SMILESCCOc1cc(N(CC)CC)ccc1/C=C/C1=[N+](C)c2ccccc2C1(C)CC
InChIInChI=1S/C26H35N2O/c1-7-26(5)22-13-11-12-14-23(22)27(6)25(26)18-16-20-15-17-21(28(8-2)9-3)19-24(20)29-10-4/h11-19H,7-10H2,1-6H3/q+1
InChIKeyQWGWOCMYOGKABE-UHFFFAOYSA-N
MW391.58 g/mol
LogP6.04
Rot. Bonds8

About 3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline

3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline (PubChem CID 58992086) has the molecular formula C26H35N2O+ and a molecular weight of 391.58 g/mol. Its IUPAC name is 3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound Name3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline
PubChem CID58992086
Molecular FormulaC26H35N2O+
Molecular Weight391.58 g/mol
Exact Mass391.27
IUPAC Name3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline
SMILESCCOc1cc(N(CC)CC)ccc1/C=C/C1=[N+](C)c2ccccc2C1(C)CC
InChIInChI=1S/C26H35N2O/c1-7-26(5)22-13-11-12-14-23(22)27(6)25(26)18-16-20-15-17-21(28(8-2)9-3)19-24(20)29-10-4/h11-19H,7-10H2,1-6H3/q+1
InChIKeyQWGWOCMYOGKABE-UHFFFAOYSA-N
XLogP6.04
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline
CID 59383273
4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline
CID 58992048
N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide
CID 161183623
4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline
CID 58992119
3-[2-[[2-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-5-(diethylamino)phenoxy]methyl]prop-2-enoxy]-4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethylaniline
CID 58992008
5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol
CID 58992000
2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol
CID 59010173
3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid
CID 23390578
2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile
CID 118369339
2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide
CID 156902463
cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)
CID 162080788
N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride
CID 54602338

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of 3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline (CID 58992086) is 3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for 3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for 3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline is CCOc1cc(N(CC)CC)ccc1/C=C/C1=[N+](C)c2ccccc2C1(C)CC.
What is the InChIKey of 3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline?
The InChIKey is QWGWOCMYOGKABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N2O/c1-7-26(5)22-13-11-12-14-23(22)27(6)25(26)18-16-20-15-17-21(28(8-2)9-3)19-24(20)29-10-4/h11-19H,7-10H2,1-6H3/q+1.
What are the key properties of 3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline?
3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline has a molecular weight of 391.58 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 58992086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).