1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium

C27H24NS+ — CID 74437601

IUPAC1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
SMILESC[N+]1=C(C=Cc2cccs2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C27H24NS/c1-27(19-20-9-4-3-5-10-20)25(17-15-22-12-8-18-29-22)28(2)24-16-14-21-11-6-7-13-23(21)26(24)27/h3-18H,19H2,1-2H3/q+1
InChIKeyICSWNVCPQFGMLK-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.84
Rot. Bonds4

About 1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium

1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium (PubChem CID 74437601) has the molecular formula C27H24NS+ and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium.

Molecular Properties

Compound Name1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
PubChem CID74437601
Molecular FormulaC27H24NS+
Molecular Weight394.56 g/mol
Exact Mass394.16
IUPAC Name1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
SMILESC[N+]1=C(C=Cc2cccs2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C27H24NS/c1-27(19-20-9-4-3-5-10-20)25(17-15-22-12-8-18-29-22)28(2)24-16-14-21-11-6-7-13-23(21)26(24)27/h3-18H,19H2,1-2H3/q+1
InChIKeyICSWNVCPQFGMLK-UHFFFAOYSA-N
XLogP6.84
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium with MolForge

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Related Compounds

1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium
CID 25261314
1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
CID 74437754
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-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
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-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 76785085
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
(2E)-1-benzyl-2-[(E)-3-[(3Z)-3-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-4,4,5,5-tetramethylcyclopenten-1-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 58434311
1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59172023
1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium
CID 89424776
1-benzyl-1-[4-[1-benzyl-2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium
CID 123265437
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium?
The IUPAC name of 1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium (CID 74437601) is 1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium.
What is the SMILES notation for 1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium?
The canonical SMILES for 1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium is C[N+]1=C(C=Cc2cccs2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.
What is the InChIKey of 1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium?
The InChIKey is ICSWNVCPQFGMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24NS/c1-27(19-20-9-4-3-5-10-20)25(17-15-22-12-8-18-29-22)28(2)24-16-14-21-11-6-7-13-23(21)26(24)27/h3-18H,19H2,1-2H3/q+1.
What are the key properties of 1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium?
1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium has a molecular weight of 394.56 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium is sourced from PubChem (CID 74437601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).