N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline

C23H27N2+ — CID 154597393

IUPACN-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline
SMILES[3H]CCC[N+]1=C(/C=C/C=C/Nc2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C23H26N2/c1-4-18-25-21-15-9-8-14-20(21)23(2,3)22(25)16-10-11-17-24-19-12-6-5-7-13-19/h5-17H,4,18H2,1-3H3/p+1/i1T
InChIKeyAAUYLHXDSQFPEX-CNRUNOGKSA-O
MW333.49 g/mol
LogP5.65
Rot. Bonds7

About N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline

N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline (PubChem CID 154597393) has the molecular formula C23H27N2+ and a molecular weight of 333.49 g/mol. Its IUPAC name is N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline.

Molecular Properties

Compound NameN-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline
PubChem CID154597393
Molecular FormulaC23H27N2+
Molecular Weight333.49 g/mol
Exact Mass333.23
IUPAC NameN-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline
SMILES[3H]CCC[N+]1=C(/C=C/C=C/Nc2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C23H26N2/c1-4-18-25-21-15-9-8-14-20(21)23(2,3)22(25)16-10-11-17-24-19-12-6-5-7-13-19/h5-17H,4,18H2,1-3H3/p+1/i1T
InChIKeyAAUYLHXDSQFPEX-CNRUNOGKSA-O
XLogP5.65
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate
CID 161264270
2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 152754531
sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 173050473
6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 58937777
sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 23586408
N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate
CID 158107168
2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole
CID 123469576
3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium
CID 59693526
3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate
CID 177388251
3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;sulfur trioxide
CID 159139541
sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 86639981
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 6060441

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline?
The IUPAC name of N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline (CID 154597393) is N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline.
What is the SMILES notation for N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline?
The canonical SMILES for N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline is [3H]CCC[N+]1=C(/C=C/C=C/Nc2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline?
The InChIKey is AAUYLHXDSQFPEX-CNRUNOGKSA-O. The full InChI is InChI=1S/C23H26N2/c1-4-18-25-21-15-9-8-14-20(21)23(2,3)22(25)16-10-11-17-24-19-12-6-5-7-13-19/h5-17H,4,18H2,1-3H3/p+1/i1T.
What are the key properties of N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline?
N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline has a molecular weight of 333.49 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline is sourced from PubChem (CID 154597393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).