1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride

C19H29ClN2 — CID 70522526

IUPAC1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride
SMILESC=CC1=CC=CC(CCCCCC)(C[NH+]2C=CN=C2)C1C.[Cl-]
InChIInChI=1S/C19H28N2.ClH/c1-4-6-7-8-11-19(15-21-14-13-20-16-21)12-9-10-18(5-2)17(19)3;/h5,9-10,12-14,16-17H,2,4,6-8,11,15H2,1,3H3;1H
InChIKeyIMZPKPUYMQZIJN-UHFFFAOYSA-N
MW320.91 g/mol
LogP0.66
Rot. Bonds8

About 1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride

1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride (PubChem CID 70522526) has the molecular formula C19H29ClN2 and a molecular weight of 320.91 g/mol. Its IUPAC name is 1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride
PubChem CID70522526
Molecular FormulaC19H29ClN2
Molecular Weight320.91 g/mol
Exact Mass320.20
IUPAC Name1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride
SMILESC=CC1=CC=CC(CCCCCC)(C[NH+]2C=CN=C2)C1C.[Cl-]
InChIInChI=1S/C19H28N2.ClH/c1-4-6-7-8-11-19(15-21-14-13-20-16-21)12-9-10-18(5-2)17(19)3;/h5,9-10,12-14,16-17H,2,4,6-8,11,15H2,1,3H3;1H
InChIKeyIMZPKPUYMQZIJN-UHFFFAOYSA-N
XLogP0.66
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.91
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride?
The IUPAC name of 1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride (CID 70522526) is 1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride.
What is the SMILES notation for 1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride?
The canonical SMILES for 1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride is C=CC1=CC=CC(CCCCCC)(C[NH+]2C=CN=C2)C1C.[Cl-].
What is the InChIKey of 1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride?
The InChIKey is IMZPKPUYMQZIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2.ClH/c1-4-6-7-8-11-19(15-21-14-13-20-16-21)12-9-10-18(5-2)17(19)3;/h5,9-10,12-14,16-17H,2,4,6-8,11,15H2,1,3H3;1H.
What are the key properties of 1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride?
1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride has a molecular weight of 320.91 g/mol, XLogP of 0.66, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride is sourced from PubChem (CID 70522526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).