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

C22H39ClN2 — CID 160960492

IUPAC1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride
SMILESCCCCCCCCCCCCC1(C[NH+]2C=NCC2)C=CC=CC1.[Cl-]
InChIInChI=1S/C22H38N2.ClH/c1-2-3-4-5-6-7-8-9-10-12-15-22(16-13-11-14-17-22)20-24-19-18-23-21-24;/h11,13-14,16,21H,2-10,12,15,17-20H2,1H3;1H
InChIKeySWYHDOLDMIXGAJ-UHFFFAOYSA-N
MW367.02 g/mol
LogP1.73
Rot. Bonds13

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

1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride (PubChem CID 160960492) has the molecular formula C22H39ClN2 and a molecular weight of 367.02 g/mol. Its IUPAC name is 1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride
PubChem CID160960492
Molecular FormulaC22H39ClN2
Molecular Weight367.02 g/mol
Exact Mass366.28
IUPAC Name1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride
SMILESCCCCCCCCCCCCC1(C[NH+]2C=NCC2)C=CC=CC1.[Cl-]
InChIInChI=1S/C22H38N2.ClH/c1-2-3-4-5-6-7-8-9-10-12-15-22(16-13-11-14-17-22)20-24-19-18-23-21-24;/h11,13-14,16,21H,2-10,12,15,17-20H2,1H3;1H
InChIKeySWYHDOLDMIXGAJ-UHFFFAOYSA-N
XLogP1.73
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.02
LogP ≤ 51.73
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-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride?
The IUPAC name of 1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride (CID 160960492) is 1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride.
What is the SMILES notation for 1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride?
The canonical SMILES for 1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride is CCCCCCCCCCCCC1(C[NH+]2C=NCC2)C=CC=CC1.[Cl-].
What is the InChIKey of 1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride?
The InChIKey is SWYHDOLDMIXGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2.ClH/c1-2-3-4-5-6-7-8-9-10-12-15-22(16-13-11-14-17-22)20-24-19-18-23-21-24;/h11,13-14,16,21H,2-10,12,15,17-20H2,1H3;1H.
What are the key properties of 1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride?
1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride has a molecular weight of 367.02 g/mol, XLogP of 1.73, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride is sourced from PubChem (CID 160960492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).