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

C23H41ClN2 — CID 139753086

IUPAC1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride
SMILESCCCCCCCCCCCCC1(C[NH+]2C=NCC2)C=CC=CC1C.[Cl-]
InChIInChI=1S/C23H40N2.ClH/c1-3-4-5-6-7-8-9-10-11-13-16-23(17-14-12-15-22(23)2)20-25-19-18-24-21-25;/h12,14-15,17,21-22H,3-11,13,16,18-20H2,1-2H3;1H
InChIKeyWVJVXKSDIUESKX-UHFFFAOYSA-N
MW381.05 g/mol
LogP1.98
Rot. Bonds13

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

1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride (PubChem CID 139753086) has the molecular formula C23H41ClN2 and a molecular weight of 381.05 g/mol. Its IUPAC name is 1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride
PubChem CID139753086
Molecular FormulaC23H41ClN2
Molecular Weight381.05 g/mol
Exact Mass380.30
IUPAC Name1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride
SMILESCCCCCCCCCCCCC1(C[NH+]2C=NCC2)C=CC=CC1C.[Cl-]
InChIInChI=1S/C23H40N2.ClH/c1-3-4-5-6-7-8-9-10-11-13-16-23(17-14-12-15-22(23)2)20-25-19-18-24-21-25;/h12,14-15,17,21-22H,3-11,13,16,18-20H2,1-2H3;1H
InChIKeyWVJVXKSDIUESKX-UHFFFAOYSA-N
XLogP1.98
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.05
LogP ≤ 51.98
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

5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene
CID 174623431
1,6-dioctadecylcyclohexa-2,4-dien-1-amine
CID 174642981
(1,6-dimethylcyclohexa-2,4-dien-1-yl) decanoate
CID 141493898
cis-(1R,2S)-2-methyl-2-nonylcyclopropan-1-ol
CID 102123339
1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 67747019
2-octyl-2-propan-2-yl-1,3-dioxolane
CID 89439846
2-decyl-2-propan-2-yl-1,3-dioxolane
CID 89439062
5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene
CID 175510577
6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 154087876
cyclopenta-2,4-dien-1-yl(diheptyl)phosphane
CID 141347867
1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydroimidazole
CID 160960493
2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine
CID 68626368

Frequently Asked Questions

What is the IUPAC name of 1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride?
The IUPAC name of 1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride (CID 139753086) is 1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride.
What is the SMILES notation for 1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride?
The canonical SMILES for 1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride is CCCCCCCCCCCCC1(C[NH+]2C=NCC2)C=CC=CC1C.[Cl-].
What is the InChIKey of 1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride?
The InChIKey is WVJVXKSDIUESKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2.ClH/c1-3-4-5-6-7-8-9-10-11-13-16-23(17-14-12-15-22(23)2)20-25-19-18-24-21-25;/h12,14-15,17,21-22H,3-11,13,16,18-20H2,1-2H3;1H.
What are the key properties of 1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride?
1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride has a molecular weight of 381.05 g/mol, XLogP of 1.98, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride is sourced from PubChem (CID 139753086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).