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

C36H44N4+2 — CID 59022261

IUPAC4-[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
SMILESCN(C)c1ccc(C=CC2=[N+](C)c3cc4c(cc3C2(C)C)[N+](C)=C(C=Cc2ccc(N(C)C)cc2)C4(C)C)cc1
InChIInChI=1S/C36H44N4/c1-35(2)29-23-32-30(24-31(29)39(9)33(35)21-15-25-11-17-27(18-12-25)37(5)6)36(3,4)34(40(32)10)22-16-26-13-19-28(20-14-26)38(7)8/h11-24H,1-10H3/q+2
InChIKeyHTXICOCCBBNDGJ-UHFFFAOYSA-N
MW532.78 g/mol
LogP7.26
Rot. Bonds6

About 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

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 (PubChem CID 59022261) has the molecular formula C36H44N4+2 and a molecular weight of 532.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID59022261
Molecular FormulaC36H44N4+2
Molecular Weight532.78 g/mol
Exact Mass532.36
IUPAC Name4-[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
SMILESCN(C)c1ccc(C=CC2=[N+](C)c3cc4c(cc3C2(C)C)[N+](C)=C(C=Cc2ccc(N(C)C)cc2)C4(C)C)cc1
InChIInChI=1S/C36H44N4/c1-35(2)29-23-32-30(24-31(29)39(9)33(35)21-15-25-11-17-27(18-12-25)37(5)6)36(3,4)34(40(32)10)22-16-26-13-19-28(20-14-26)38(7)8/h11-24H,1-10H3/q+2
InChIKeyHTXICOCCBBNDGJ-UHFFFAOYSA-N
XLogP7.26
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.78
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(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-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
CID 6235558
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline
CID 14496853
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride
CID 14496852
N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline
CID 142050164
2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 177251072
1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide
CID 177251068
4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate
CID 158850422
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride
CID 54602338

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ccc(C=CC2=[N+](C)c3cc4c(cc3C2(C)C)[N+](C)=C(C=Cc2ccc(N(C)C)cc2)C4(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is HTXICOCCBBNDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4/c1-35(2)29-23-32-30(24-31(29)39(9)33(35)21-15-25-11-17-27(18-12-25)37(5)6)36(3,4)34(40(32)10)22-16-26-13-19-28(20-14-26)38(7)8/h11-24H,1-10H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 532.78 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59022261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).