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

C24H22NS+ — CID 25261314

IUPAC1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium
SMILESCC#CCC1(C)C(/C=C/c2cccs2)=[N+](C)c2ccc3ccccc3c21
InChIInChI=1S/C24H22NS/c1-4-5-16-24(2)22(15-13-19-10-8-17-26-19)25(3)21-14-12-18-9-6-7-11-20(18)23(21)24/h6-15,17H,16H2,1-3H3/q+1/b15-13+
InChIKeyKHCGUCPERCWEFQ-FYWRMAATSA-N
MW356.51 g/mol
LogP6.01
Rot. Bonds3

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

1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium (PubChem CID 25261314) has the molecular formula C24H22NS+ and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium.

Molecular Properties

Compound Name1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium
PubChem CID25261314
Molecular FormulaC24H22NS+
Molecular Weight356.51 g/mol
Exact Mass356.15
IUPAC Name1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium
SMILESCC#CCC1(C)C(/C=C/c2cccs2)=[N+](C)c2ccc3ccccc3c21
InChIInChI=1S/C24H22NS/c1-4-5-16-24(2)22(15-13-19-10-8-17-26-19)25(3)21-14-12-18-9-6-7-11-20(18)23(21)24/h6-15,17H,16H2,1-3H3/q+1/b15-13+
InChIKeyKHCGUCPERCWEFQ-FYWRMAATSA-N
XLogP6.01
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
CID 74437601
1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
CID 74437754
2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol
CID 59601852
N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine
CID 137119760
2-(2-naphthalen-1-ylethenyl)thiophene
CID 71318541
1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium
CID 89076274
N,N-diphenyl-4-[5-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]aniline
CID 175504252
1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium
CID 76746237
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium?
The IUPAC name of 1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium (CID 25261314) is 1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium.
What is the SMILES notation for 1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium?
The canonical SMILES for 1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium is CC#CCC1(C)C(/C=C/c2cccs2)=[N+](C)c2ccc3ccccc3c21.
What is the InChIKey of 1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium?
The InChIKey is KHCGUCPERCWEFQ-FYWRMAATSA-N. The full InChI is InChI=1S/C24H22NS/c1-4-5-16-24(2)22(15-13-19-10-8-17-26-19)25(3)21-14-12-18-9-6-7-11-20(18)23(21)24/h6-15,17H,16H2,1-3H3/q+1/b15-13+.
What are the key properties of 1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium?
1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium has a molecular weight of 356.51 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium is sourced from PubChem (CID 25261314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).