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

C52H65Cl2N4O2+ — CID 58992008

IUPAC3-[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
SMILESC=C(COc1cc(N(CC)CC)ccc1/C=C/C1=[N+](C)c2ccc(Cl)cc2C1(C)CC)COc1cc(N(CC)CC)ccc1/C=C/C1N(C)c2ccc(Cl)cc2C1(C)CC
InChIInChI=1S/C52H65Cl2N4O2/c1-12-51(8)43-30-39(53)22-26-45(43)55(10)49(51)28-20-37-18-24-41(57(14-3)15-4)32-47(37)59-34-36(7)35-60-48-33-42(58(16-5)17-6)25-19-38(48)21-29-50-52(9,13-2)44-31-40(54)23-27-46(44)56(50)11/h18-33,49H,7,12-17,34-35H2,1-6,8-11H3/q+1/b28-20+
InChIKeyHYWJUGTVKWVFIU-VFCFBJKWSA-N
MW849.02 g/mol
LogP13.01
Rot. Bonds18

About 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

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 (PubChem CID 58992008) has the molecular formula C52H65Cl2N4O2+ and a molecular weight of 849.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID58992008
Molecular FormulaC52H65Cl2N4O2+
Molecular Weight849.02 g/mol
Exact Mass847.45
IUPAC Name3-[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
SMILESC=C(COc1cc(N(CC)CC)ccc1/C=C/C1=[N+](C)c2ccc(Cl)cc2C1(C)CC)COc1cc(N(CC)CC)ccc1/C=C/C1N(C)c2ccc(Cl)cc2C1(C)CC
InChIInChI=1S/C52H65Cl2N4O2/c1-12-51(8)43-30-39(53)22-26-45(43)55(10)49(51)28-20-37-18-24-41(57(14-3)15-4)32-47(37)59-34-36(7)35-60-48-33-42(58(16-5)17-6)25-19-38(48)21-29-50-52(9,13-2)44-31-40(54)23-27-46(44)56(50)11/h18-33,49H,7,12-17,34-35H2,1-6,8-11H3/q+1/b28-20+
InChIKeyHYWJUGTVKWVFIU-VFCFBJKWSA-N
XLogP13.01
TPSA31.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.02
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline
CID 58992014
4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline
CID 58992048
3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58992086
4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline
CID 58992119
N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline
CID 59383273
4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate
CID 158850422
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
(2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole
CID 58747417
2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol
CID 59010173
2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol
CID 163493220
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
2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile
CID 118369339

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(COc1cc(N(CC)CC)ccc1/C=C/C1=[N+](C)c2ccc(Cl)cc2C1(C)CC)COc1cc(N(CC)CC)ccc1/C=C/C1N(C)c2ccc(Cl)cc2C1(C)CC.
What is the InChIKey of 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?
The InChIKey is HYWJUGTVKWVFIU-VFCFBJKWSA-N. The full InChI is InChI=1S/C52H65Cl2N4O2/c1-12-51(8)43-30-39(53)22-26-45(43)55(10)49(51)28-20-37-18-24-41(57(14-3)15-4)32-47(37)59-34-36(7)35-60-48-33-42(58(16-5)17-6)25-19-38(48)21-29-50-52(9,13-2)44-31-40(54)23-27-46(44)56(50)11/h18-33,49H,7,12-17,34-35H2,1-6,8-11H3/q+1/b28-20+.
What are the key properties of 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?
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 has a molecular weight of 849.02 g/mol, XLogP of 13.01, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58992008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).