4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline

C99H107N6+3 — CID 158716516

IUPAC4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)CC2=CC=CC2)cc1.CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)cc1.CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2C)cc1
InChIInChI=1S/C34H37N2.C33H35N2.C32H35N2/c1-6-36(7-2)29-20-16-26(17-21-29)18-23-32-34(4,24-28-14-9-8-12-25(28)3)33-30-15-11-10-13-27(30)19-22-31(33)35(32)5;1-5-35(6-2)28-20-16-25(17-21-28)18-23-31-33(3,24-26-12-8-7-9-13-26)32-29-15-11-10-14-27(29)19-22-30(32)34(31)4;1-5-34(6-2)27-19-15-24(16-20-27)17-22-30-32(3,23-25-11-7-8-12-25)31-28-14-10-9-13-26(28)18-21-29(31)33(30)4/h8-23H,6-7,24H2,1-5H3;7-23H,5-6,24H2,1-4H3;7-11,13-22H,5-6,12,23H2,1-4H3/q3*+1
InChIKeyIJJMMMQBUOSIJV-UHFFFAOYSA-N
MW1380.99 g/mol
LogP23.23
Rot. Bonds21

About 4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline

4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline (PubChem CID 158716516) has the molecular formula C99H107N6+3 and a molecular weight of 1380.99 g/mol. Its IUPAC name is 4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline
PubChem CID158716516
Molecular FormulaC99H107N6+3
Molecular Weight1380.99 g/mol
Exact Mass1379.85
IUPAC Name4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)CC2=CC=CC2)cc1.CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)cc1.CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2C)cc1
InChIInChI=1S/C34H37N2.C33H35N2.C32H35N2/c1-6-36(7-2)29-20-16-26(17-21-29)18-23-32-34(4,24-28-14-9-8-12-25(28)3)33-30-15-11-10-13-27(30)19-22-31(33)35(32)5;1-5-35(6-2)28-20-16-25(17-21-28)18-23-31-33(3,24-26-12-8-7-9-13-26)32-29-15-11-10-14-27(29)19-22-30(32)34(31)4;1-5-34(6-2)27-19-15-24(16-20-27)17-22-30-32(3,23-25-11-7-8-12-25)31-28-14-10-9-13-26(28)18-21-29(31)33(30)4/h8-23H,6-7,24H2,1-5H3;7-23H,5-6,24H2,1-4H3;7-11,13-22H,5-6,12,23H2,1-4H3/q3*+1
InChIKeyIJJMMMQBUOSIJV-UHFFFAOYSA-N
XLogP23.23
TPSA18.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001380.99
LogP ≤ 523.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline with MolForge

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Related Compounds

N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline
CID 59010206
1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+))
CID 162272903
1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
CID 74437601
1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium
CID 59010175
2-[5-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indole
CID 76593859
3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
CID 59601850
1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 135742372
1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 58747407
1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 89142585
N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate
CID 170853702
1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 76785085
4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 159329200

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline?
The IUPAC name of 4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline (CID 158716516) is 4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline is CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)CC2=CC=CC2)cc1.CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)cc1.CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2C)cc1.
What is the InChIKey of 4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline?
The InChIKey is IJJMMMQBUOSIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N2.C33H35N2.C32H35N2/c1-6-36(7-2)29-20-16-26(17-21-29)18-23-32-34(4,24-28-14-9-8-12-25(28)3)33-30-15-11-10-13-27(30)19-22-31(33)35(32)5;1-5-35(6-2)28-20-16-25(17-21-28)18-23-31-33(3,24-26-12-8-7-9-13-26)32-29-15-11-10-14-27(29)19-22-30(32)34(31)4;1-5-34(6-2)27-19-15-24(16-20-27)17-22-30-32(3,23-25-11-7-8-12-25)31-28-14-10-9-13-26(28)18-21-29(31)33(30)4/h8-23H,6-7,24H2,1-5H3;7-23H,5-6,24H2,1-4H3;7-11,13-22H,5-6,12,23H2,1-4H3/q3*+1.
What are the key properties of 4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline?
4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline has a molecular weight of 1380.99 g/mol, XLogP of 23.23, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline is sourced from PubChem (CID 158716516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).