2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium

C25H30N2+2 — CID 156719312

IUPAC2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium
SMILESCC[N+]1=C(/C=C/C=C2/[NH2+]c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C25H28N2/c1-6-27-21-15-10-8-13-19(21)25(4,5)23(27)17-11-16-22-24(2,3)18-12-7-9-14-20(18)26-22/h7-17H,6H2,1-5H3/p+2
InChIKeyZIGTZKZEECSDLF-UHFFFAOYSA-P
MW358.53 g/mol
LogP4.71
Rot. Bonds3

About 2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium

2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium (PubChem CID 156719312) has the molecular formula C25H30N2+2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium.

Molecular Properties

Compound Name2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium
PubChem CID156719312
Molecular FormulaC25H30N2+2
Molecular Weight358.53 g/mol
Exact Mass358.24
IUPAC Name2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium
SMILESCC[N+]1=C(/C=C/C=C2/[NH2+]c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C25H28N2/c1-6-27-21-15-10-8-13-19(21)25(4,5)23(27)17-11-16-22-24(2,3)18-12-7-9-14-20(18)26-22/h7-17H,6H2,1-5H3/p+2
InChIKeyZIGTZKZEECSDLF-UHFFFAOYSA-P
XLogP4.71
TPSA19.62 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
CID 146012665
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
(2Z)-1-ethyl-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3,3-dimethylindole
CID 59197364
1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
CID 158174998
3-[2-[(E,3E)-3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
CID 142174987
2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate
CID 161154737
1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium
CID 72540334
1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 174060146
2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate
CID 10463512
3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 66572098
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 10077877

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium?
The IUPAC name of 2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium (CID 156719312) is 2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium.
What is the SMILES notation for 2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium?
The canonical SMILES for 2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium is CC[N+]1=C(/C=C/C=C2/[NH2+]c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium?
The InChIKey is ZIGTZKZEECSDLF-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H28N2/c1-6-27-21-15-10-8-13-19(21)25(4,5)23(27)17-11-16-22-24(2,3)18-12-7-9-14-20(18)26-22/h7-17H,6H2,1-5H3/p+2.
What are the key properties of 2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium?
2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium has a molecular weight of 358.53 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium is sourced from PubChem (CID 156719312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).