1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride

C23H37ClN2 — CID 70524082

IUPAC1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride
SMILESC=CC1=CC=CC(CCCCCCCC)(C[NH+]2C=CN=C2)C1C(C)C.[Cl-]
InChIInChI=1S/C23H36N2.ClH/c1-5-7-8-9-10-11-14-23(18-25-17-16-24-19-25)15-12-13-21(6-2)22(23)20(3)4;/h6,12-13,15-17,19-20,22H,2,5,7-11,14,18H2,1,3-4H3;1H
InChIKeyOEZFNXBBTGZXSJ-UHFFFAOYSA-N
MW377.02 g/mol
LogP2.08
Rot. Bonds11

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

1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride (PubChem CID 70524082) has the molecular formula C23H37ClN2 and a molecular weight of 377.02 g/mol. Its IUPAC name is 1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride
PubChem CID70524082
Molecular FormulaC23H37ClN2
Molecular Weight377.02 g/mol
Exact Mass376.26
IUPAC Name1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride
SMILESC=CC1=CC=CC(CCCCCCCC)(C[NH+]2C=CN=C2)C1C(C)C.[Cl-]
InChIInChI=1S/C23H36N2.ClH/c1-5-7-8-9-10-11-14-23(18-25-17-16-24-19-25)15-12-13-21(6-2)22(23)20(3)4;/h6,12-13,15-17,19-20,22H,2,5,7-11,14,18H2,1,3-4H3;1H
InChIKeyOEZFNXBBTGZXSJ-UHFFFAOYSA-N
XLogP2.08
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.02
LogP ≤ 52.08
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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Related Compounds

1-[(5-ethenyl-1-hexyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride
CID 70522526
8,8,9,10,10-Pentamethyl-2,9-dihydrocyclopenta[i][2,4]benzodiazepine
CID 123359789
1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride
CID 139753086
1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride
CID 160960492
N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide
CID 166724467

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride?
The IUPAC name of 1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride (CID 70524082) is 1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride.
What is the SMILES notation for 1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride?
The canonical SMILES for 1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride is C=CC1=CC=CC(CCCCCCCC)(C[NH+]2C=CN=C2)C1C(C)C.[Cl-].
What is the InChIKey of 1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride?
The InChIKey is OEZFNXBBTGZXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2.ClH/c1-5-7-8-9-10-11-14-23(18-25-17-16-24-19-25)15-12-13-21(6-2)22(23)20(3)4;/h6,12-13,15-17,19-20,22H,2,5,7-11,14,18H2,1,3-4H3;1H.
What are the key properties of 1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride?
1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride has a molecular weight of 377.02 g/mol, XLogP of 2.08, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethenyl-1-octyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-1H-imidazol-1-ium chloride is sourced from PubChem (CID 70524082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).