1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide

C80H116Br4N8O4 — CID 159870937

IUPAC1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide
SMILESC[n+]1ccn(CCCCCCCO[C@@H]2C=C[C@H]3C4C=CC(C4)[C@@H]23)c1.C[n+]1ccn(CCCCCCO[C@@H]2C=C[C@H]3C4C=CC(C4)[C@@H]23)c1.C[n+]1ccn(CCCCCO[C@@H]2C=C[C@H]3C4C=CC(C4)[C@@H]23)c1.Cc1n(CCCCCO[C@@H]2C=C[C@H]3C4C=CC(C4)[C@@H]23)cc[n+]1C.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/C21H31N2O.2C20H29N2O.C19H27N2O.4BrH/c1-22-12-13-23(16-22)11-5-3-2-4-6-14-24-20-10-9-19-17-7-8-18(15-17)21(19)20;1-15-21(2)11-12-22(15)10-4-3-5-13-23-19-9-8-18-16-6-7-17(14-16)20(18)19;1-21-11-12-22(15-21)10-4-2-3-5-13-23-19-9-8-18-16-6-7-17(14-16)20(18)19;1-20-10-11-21(14-20)9-3-2-4-12-22-18-8-7-17-15-5-6-16(13-15)19(17)18;;;;/h7-10,12-13,16-21H,2-6,11,14-15H2,1H3;6-9,11-12,16-20H,3-5,10,13-14H2,1-2H3;6-9,11-12,15-20H,2-5,10,13-14H2,1H3;5-8,10-11,14-19H,2-4,9,12-13H2,1H3;4*1H/q4*+1;;;;/p-4/t17?,18?,19-,20+,21+;2*16?,17?,18-,19+,20+;15?,16?,17-,18+,19+;;;;/m0000..../s1
InChIKeyFNUWRGHOMLILLI-CLUFSGKRSA-J
MW1573.48 g/mol
LogP1.00
Rot. Bonds31

About 1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide

1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide (PubChem CID 159870937) has the molecular formula C80H116Br4N8O4 and a molecular weight of 1573.48 g/mol. Its IUPAC name is 1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide.

Molecular Properties

Compound Name1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide
PubChem CID159870937
Molecular FormulaC80H116Br4N8O4
Molecular Weight1573.48 g/mol
Exact Mass1568.59
IUPAC Name1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide
SMILESC[n+]1ccn(CCCCCCCO[C@@H]2C=C[C@H]3C4C=CC(C4)[C@@H]23)c1.C[n+]1ccn(CCCCCCO[C@@H]2C=C[C@H]3C4C=CC(C4)[C@@H]23)c1.C[n+]1ccn(CCCCCO[C@@H]2C=C[C@H]3C4C=CC(C4)[C@@H]23)c1.Cc1n(CCCCCO[C@@H]2C=C[C@H]3C4C=CC(C4)[C@@H]23)cc[n+]1C.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/C21H31N2O.2C20H29N2O.C19H27N2O.4BrH/c1-22-12-13-23(16-22)11-5-3-2-4-6-14-24-20-10-9-19-17-7-8-18(15-17)21(19)20;1-15-21(2)11-12-22(15)10-4-3-5-13-23-19-9-8-18-16-6-7-17(14-16)20(18)19;1-21-11-12-22(15-21)10-4-2-3-5-13-23-19-9-8-18-16-6-7-17(14-16)20(18)19;1-20-10-11-21(14-20)9-3-2-4-12-22-18-8-7-17-15-5-6-16(13-15)19(17)18;;;;/h7-10,12-13,16-21H,2-6,11,14-15H2,1H3;6-9,11-12,16-20H,3-5,10,13-14H2,1-2H3;6-9,11-12,15-20H,2-5,10,13-14H2,1H3;5-8,10-11,14-19H,2-4,9,12-13H2,1H3;4*1H/q4*+1;;;;/p-4/t17?,18?,19-,20+,21+;2*16?,17?,18-,19+,20+;15?,16?,17-,18+,19+;;;;/m0000..../s1
InChIKeyFNUWRGHOMLILLI-CLUFSGKRSA-J
XLogP1.00
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms96
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001573.48
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide?
The IUPAC name of 1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide (CID 159870937) is 1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide.
What is the SMILES notation for 1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide?
The canonical SMILES for 1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide is C[n+]1ccn(CCCCCCCO[C@@H]2C=C[C@H]3C4C=CC(C4)[C@@H]23)c1.C[n+]1ccn(CCCCCCO[C@@H]2C=C[C@H]3C4C=CC(C4)[C@@H]23)c1.C[n+]1ccn(CCCCCO[C@@H]2C=C[C@H]3C4C=CC(C4)[C@@H]23)c1.Cc1n(CCCCCO[C@@H]2C=C[C@H]3C4C=CC(C4)[C@@H]23)cc[n+]1C.[Br-].[Br-].[Br-].[Br-].
What is the InChIKey of 1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide?
The InChIKey is FNUWRGHOMLILLI-CLUFSGKRSA-J. The full InChI is InChI=1S/C21H31N2O.2C20H29N2O.C19H27N2O.4BrH/c1-22-12-13-23(16-22)11-5-3-2-4-6-14-24-20-10-9-19-17-7-8-18(15-17)21(19)20;1-15-21(2)11-12-22(15)10-4-3-5-13-23-19-9-8-18-16-6-7-17(14-16)20(18)19;1-21-11-12-22(15-21)10-4-2-3-5-13-23-19-9-8-18-16-6-7-17(14-16)20(18)19;1-20-10-11-21(14-20)9-3-2-4-12-22-18-8-7-17-15-5-6-16(13-15)19(17)18;;;;/h7-10,12-13,16-21H,2-6,11,14-15H2,1H3;6-9,11-12,16-20H,3-5,10,13-14H2,1-2H3;6-9,11-12,15-20H,2-5,10,13-14H2,1H3;5-8,10-11,14-19H,2-4,9,12-13H2,1H3;4*1H/q4*+1;;;;/p-4/t17?,18?,19-,20+,21+;2*16?,17?,18-,19+,20+;15?,16?,17-,18+,19+;;;;/m0000..../s1.
What are the key properties of 1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide?
1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide has a molecular weight of 1573.48 g/mol, XLogP of 1.00, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;1-methyl-3-[7-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]heptyl]imidazol-1-ium;1-methyl-3-[6-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]hexyl]imidazol-1-ium;1-methyl-3-[5-[[(2R,3R,6S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]oxy]pentyl]imidazol-1-ium;tetrabromide is sourced from PubChem (CID 159870937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).