2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole

C24H26N3+ — CID 147040504

IUPAC2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole
SMILES[2H]C([2H])([2H])c1n(-c2ccccc2)cc(-n2c(C(C)=CC)cc3cccc(C)c32)[n+]1C
InChIInChI=1S/C24H26N3/c1-6-17(2)22-15-20-12-10-11-18(3)24(20)27(22)23-16-26(19(4)25(23)5)21-13-8-7-9-14-21/h6-16H,1-5H3/q+1/i4D3
InChIKeyOTFADIFSSVBNCH-GKOSEXJESA-N
MW359.51 g/mol
LogP5.29
Rot. Bonds4

About 2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole

2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole (PubChem CID 147040504) has the molecular formula C24H26N3+ and a molecular weight of 359.51 g/mol. Its IUPAC name is 2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole.

Molecular Properties

Compound Name2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole
PubChem CID147040504
Molecular FormulaC24H26N3+
Molecular Weight359.51 g/mol
Exact Mass359.23
IUPAC Name2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole
SMILES[2H]C([2H])([2H])c1n(-c2ccccc2)cc(-n2c(C(C)=CC)cc3cccc(C)c32)[n+]1C
InChIInChI=1S/C24H26N3/c1-6-17(2)22-15-20-12-10-11-18(3)24(20)27(22)23-16-26(19(4)25(23)5)21-13-8-7-9-14-21/h6-16H,1-5H3/q+1/i4D3
InChIKeyOTFADIFSSVBNCH-GKOSEXJESA-N
XLogP5.29
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-but-2-en-2-yl-7-methyl-1-(3-methyl-1-phenylimidazol-3-ium-4-yl)indole
CID 153169485
2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole
CID 158725369
1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid
CID 175724450
5-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-6-methylindolo[2,3-b]indole
CID 149381737
3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole
CID 148580754
4,11-dimethyl-5-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
CID 160901494
2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane
CID 144812182
2-[(1,7-dimethylindole-2-carbonyl)amino]acetic acid
CID 110835889
7-methyl-1-phenyl-3-[(E)-prop-1-enyl]-2-[(Z)-prop-1-enyl]indole
CID 122678080
(Z)-but-2-ene;ethane;1-methyl-9-(3-phenylphenyl)carbazole
CID 144884443
7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole
CID 148974380
1-methyl-9-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]carbazole
CID 155616142

Frequently Asked Questions

What is the IUPAC name of 2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole?
The IUPAC name of 2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole (CID 147040504) is 2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole.
What is the SMILES notation for 2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole?
The canonical SMILES for 2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole is [2H]C([2H])([2H])c1n(-c2ccccc2)cc(-n2c(C(C)=CC)cc3cccc(C)c32)[n+]1C.
What is the InChIKey of 2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole?
The InChIKey is OTFADIFSSVBNCH-GKOSEXJESA-N. The full InChI is InChI=1S/C24H26N3/c1-6-17(2)22-15-20-12-10-11-18(3)24(20)27(22)23-16-26(19(4)25(23)5)21-13-8-7-9-14-21/h6-16H,1-5H3/q+1/i4D3.
What are the key properties of 2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole?
2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole has a molecular weight of 359.51 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole is sourced from PubChem (CID 147040504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).