N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline

C26H29N2O2S+ — CID 142050164

IUPACN,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(C=CC2=[N+](C)c3ccc4cc(S(C)(=O)=O)ccc4c3C2(C)C)cc1
InChIInChI=1S/C26H29N2O2S/c1-26(2)24(16-9-18-7-11-20(12-8-18)27(3)4)28(5)23-15-10-19-17-21(31(6,29)30)13-14-22(19)25(23)26/h7-17H,1-6H3/q+1
InChIKeyODPPQQWMMBMIAS-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.03
Rot. Bonds4

About N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline

N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline (PubChem CID 142050164) has the molecular formula C26H29N2O2S+ and a molecular weight of 433.60 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline
PubChem CID142050164
Molecular FormulaC26H29N2O2S+
Molecular Weight433.60 g/mol
Exact Mass433.19
IUPAC NameN,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(C=CC2=[N+](C)c3ccc4cc(S(C)(=O)=O)ccc4c3C2(C)C)cc1
InChIInChI=1S/C26H29N2O2S/c1-26(2)24(16-9-18-7-11-20(12-8-18)27(3)4)28(5)23-15-10-19-17-21(31(6,29)30)13-14-22(19)25(23)26/h7-17H,1-6H3/q+1
InChIKeyODPPQQWMMBMIAS-UHFFFAOYSA-N
XLogP5.03
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.03
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'}

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Related Compounds

4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane
CID 142050171
ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate
CID 142050118
4-[2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3,3,5,7,7-hexamethylpyrrolo[2,3-f]indole-1,5-diium-6-yl]ethenyl]-N,N-dimethylaniline
CID 59022261
4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 159329200
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
CID 6235558
4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 153290921
4-[(1E,3E)-4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3,3,5,7,7-hexamethylpyrrolo[2,3-f]indole-1,5-diium-6-yl]buta-1,3-dienyl]-N,N-dimethylaniline
CID 25031108
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline
CID 14496853
2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
CID 88999310
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride
CID 14496852
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 118403597

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline (CID 142050164) is N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline is CN(C)c1ccc(C=CC2=[N+](C)c3ccc4cc(S(C)(=O)=O)ccc4c3C2(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline?
The InChIKey is ODPPQQWMMBMIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2O2S/c1-26(2)24(16-9-18-7-11-20(12-8-18)27(3)4)28(5)23-15-10-19-17-21(31(6,29)30)13-14-22(19)25(23)26/h7-17H,1-6H3/q+1.
What are the key properties of N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline?
N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline has a molecular weight of 433.60 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 142050164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).