2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole

C29H36N3+ — CID 158725369

IUPAC2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole
SMILESCC=C(C)c1cc2cccc(C)c2n1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C
InChIInChI=1S/C29H36N3/c1-9-21(6)26-18-23-13-10-12-22(7)27(23)32(26)29-30(8)16-17-31(29)28-24(19(2)3)14-11-15-25(28)20(4)5/h9-20H,1-8H3/q+1
InChIKeyCSUVLTPMOUXHPN-UHFFFAOYSA-N
MW426.63 g/mol
LogP7.22
Rot. Bonds5

About 2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole

2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole (PubChem CID 158725369) has the molecular formula C29H36N3+ and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole.

Molecular Properties

Compound Name2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole
PubChem CID158725369
Molecular FormulaC29H36N3+
Molecular Weight426.63 g/mol
Exact Mass426.29
IUPAC Name2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole
SMILESCC=C(C)c1cc2cccc(C)c2n1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C
InChIInChI=1S/C29H36N3/c1-9-21(6)26-18-23-13-10-12-22(7)27(23)32(26)29-30(8)16-17-31(29)28-24(19(2)3)14-11-15-25(28)20(4)5/h9-20H,1-8H3/q+1
InChIKeyCSUVLTPMOUXHPN-UHFFFAOYSA-N
XLogP7.22
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 57.22
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

7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole
CID 148974380
2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole
CID 147040504
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate
CID 122389572
3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium
CID 123653165
4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium
CID 168787652
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole
CID 160912710
1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 44605586
2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide
CID 46187112
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate
CID 141164951
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine
CID 123277893
CID 139124493
CID 139124493

Frequently Asked Questions

What is the IUPAC name of 2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole?
The IUPAC name of 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) is 2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole.
What is the SMILES notation for 2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole?
The canonical SMILES for 2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole is CC=C(C)c1cc2cccc(C)c2n1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.
What is the InChIKey of 2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole?
The InChIKey is CSUVLTPMOUXHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N3/c1-9-21(6)26-18-23-13-10-12-22(7)27(23)32(26)29-30(8)16-17-31(29)28-24(19(2)3)14-11-15-25(28)20(4)5/h9-20H,1-8H3/q+1.
What are the key properties of 2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole?
2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole has a molecular weight of 426.63 g/mol, XLogP of 7.22, 5 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-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole is sourced from PubChem (CID 158725369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).