2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium

C35H45F6N4+ — CID 158451739

IUPAC2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium
SMILESCN(C)/C=C/C1N(CCCCCN2C(=CC=[N+](C)C)C(C)(C)c3cc(C(F)(F)F)ccc32)c2ccc(C(F)(F)F)cc2C1(C)C
InChIInChI=1S/C35H45F6N4/c1-32(2)26-22-24(34(36,37)38)12-14-28(26)44(30(32)16-20-42(5)6)18-10-9-11-19-45-29-15-13-25(35(39,40)41)23-27(29)33(3,4)31(45)17-21-43(7)8/h12-17,20-23,30H,9-11,18-19H2,1-8H3/q+1/b20-16+
InChIKeySTTWHBGUKWTYHA-CAPFRKAQSA-N
MW635.76 g/mol
LogP8.46
Rot. Bonds9

About 2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium

2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium (PubChem CID 158451739) has the molecular formula C35H45F6N4+ and a molecular weight of 635.76 g/mol. Its IUPAC name is 2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium.

Molecular Properties

Compound Name2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium
PubChem CID158451739
Molecular FormulaC35H45F6N4+
Molecular Weight635.76 g/mol
Exact Mass635.35
IUPAC Name2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium
SMILESCN(C)/C=C/C1N(CCCCCN2C(=CC=[N+](C)C)C(C)(C)c3cc(C(F)(F)F)ccc32)c2ccc(C(F)(F)F)cc2C1(C)C
InChIInChI=1S/C35H45F6N4/c1-32(2)26-22-24(34(36,37)38)12-14-28(26)44(30(32)16-20-42(5)6)18-10-9-11-19-45-29-15-13-25(35(39,40)41)23-27(29)33(3,4)31(45)17-21-43(7)8/h12-17,20-23,30H,9-11,18-19H2,1-8H3/q+1/b20-16+
InChIKeySTTWHBGUKWTYHA-CAPFRKAQSA-N
XLogP8.46
TPSA12.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3,3-dimethyl-1-octadecyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 177252397
(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 58898863
5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane
CID 145162798
2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid
CID 145140606
(Z)-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]-1-[2,4-bis(trifluoromethyl)phenyl]ethenamine
CID 153396519
1-ethyl-2-[5-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole
CID 74975404
N-[2-(1-dodecyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-N-phenylacetamide
CID 67830438
4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 90380495
1,3,3-trimethyl-2-methylidene-5-(trifluoromethyl)indole
CID 11543250
3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 158490908
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 175036545
4-[2-[(E)-2-[(3Z)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 129186406

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium?
The IUPAC name of 2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium (CID 158451739) is 2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium.
What is the SMILES notation for 2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium?
The canonical SMILES for 2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium is CN(C)/C=C/C1N(CCCCCN2C(=CC=[N+](C)C)C(C)(C)c3cc(C(F)(F)F)ccc32)c2ccc(C(F)(F)F)cc2C1(C)C.
What is the InChIKey of 2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium?
The InChIKey is STTWHBGUKWTYHA-CAPFRKAQSA-N. The full InChI is InChI=1S/C35H45F6N4/c1-32(2)26-22-24(34(36,37)38)12-14-28(26)44(30(32)16-20-42(5)6)18-10-9-11-19-45-29-15-13-25(35(39,40)41)23-27(29)33(3,4)31(45)17-21-43(7)8/h12-17,20-23,30H,9-11,18-19H2,1-8H3/q+1/b20-16+.
What are the key properties of 2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium?
2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium has a molecular weight of 635.76 g/mol, XLogP of 8.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium is sourced from PubChem (CID 158451739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).