3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole

C23H34N3+ — CID 171342442

IUPAC3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole
SMILESCCCc1n(CCc2c[nH]c3ccccc23)c(C)c(C)[n+]1CCC(C)C
InChIInChI=1S/C23H34N3/c1-6-9-23-25(14-12-17(2)3)18(4)19(5)26(23)15-13-20-16-24-22-11-8-7-10-21(20)22/h7-8,10-11,16-17,24H,6,9,12-15H2,1-5H3/q+1
InChIKeyQKPAWTFJUYORCX-UHFFFAOYSA-N
MW352.55 g/mol
LogP5.12
Rot. Bonds8

About 3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole

3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole (PubChem CID 171342442) has the molecular formula C23H34N3+ and a molecular weight of 352.55 g/mol. Its IUPAC name is 3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole
PubChem CID171342442
Molecular FormulaC23H34N3+
Molecular Weight352.55 g/mol
Exact Mass352.27
IUPAC Name3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole
SMILESCCCc1n(CCc2c[nH]c3ccccc23)c(C)c(C)[n+]1CCC(C)C
InChIInChI=1S/C23H34N3/c1-6-9-23-25(14-12-17(2)3)18(4)19(5)26(23)15-13-20-16-24-22-11-8-7-10-21(20)22/h7-8,10-11,16-17,24H,6,9,12-15H2,1-5H3/q+1
InChIKeyQKPAWTFJUYORCX-UHFFFAOYSA-N
XLogP5.12
TPSA24.60 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole
CID 171352081
diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 1288214
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-propylbutan-1-amine
CID 53494545
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
N-(1H-indol-3-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 156849664
3-heptyl-1H-indole
CID 15360907
N-ethyl-N-[2-(1H-indol-3-yl)ethyl]butan-2-amine
CID 168947075
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1H-indole
CID 117007752
1-N-[2-(1H-indol-3-yl)ethyl]hexane-1,2-diamine
CID 83960679
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
2-(hydroxymethyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-diol
CID 75971095

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole (CID 171342442) is 3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole is CCCc1n(CCc2c[nH]c3ccccc23)c(C)c(C)[n+]1CCC(C)C.
What is the InChIKey of 3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole?
The InChIKey is QKPAWTFJUYORCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N3/c1-6-9-23-25(14-12-17(2)3)18(4)19(5)26(23)15-13-20-16-24-22-11-8-7-10-21(20)22/h7-8,10-11,16-17,24H,6,9,12-15H2,1-5H3/q+1.
What are the key properties of 3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole?
3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole has a molecular weight of 352.55 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole is sourced from PubChem (CID 171342442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).